REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1d9q_1_A DATA FIRST_RESID 18 DATA SEQUENCE IITLTSWLLQ QEQKGIIDAE LTIVLSSISM ACKQIASLVQ RANISNLTGX DATA SEQUENCE XXXXXXXXED QKKLDVISNE VFSNCLRSSG RTGIIASEEE DVPVAVEESY DATA SEQUENCE SGNYIVVFDP LDGSSNLDAA VSTGSIFGIY SPNDEcLPXX XXXXXXNTLG DATA SEQUENCE TEEQRcIVNV CQPGSNLLAA GYCMYSSSVI FVLTIGKGVF VFTLDPLYGE DATA SEQUENCE FVLTQENLQI PKSGKIYSFN EGNYKLWDEN LKKYIDDLKE PGPSGKPYSA DATA SEQUENCE RYIGSLVGDF HRTLLYGGIY GYPRDKKSKN GKLRLLYECA PMSFIVEQAG DATA SEQUENCE GKGSDGHQRV LDIQPTEIHQ RVPLYIGSTE EVEKVEKYLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.169 176.117 0.086 0.000 1.063 18 I CA 0.000 61.339 61.300 0.064 0.000 1.566 18 I CB 0.000 38.034 38.000 0.056 0.000 1.214 19 I N 5.734 126.376 120.570 0.119 0.000 2.352 19 I HA 0.506 4.634 4.170 -0.070 0.000 0.290 19 I C 1.254 177.504 176.117 0.221 0.000 1.036 19 I CA -0.096 61.307 61.300 0.172 0.000 1.336 19 I CB 1.273 39.406 38.000 0.221 0.000 1.407 19 I HN 0.860 nan 8.210 nan 0.000 0.497 20 T N 3.063 117.740 114.554 0.204 0.000 2.847 20 T HA 0.282 4.590 4.350 -0.070 0.000 0.279 20 T C 1.108 175.960 174.700 0.253 0.000 0.984 20 T CA -0.708 61.520 62.100 0.213 0.000 0.988 20 T CB 1.565 70.508 68.868 0.126 0.000 1.040 20 T HN 0.399 nan 8.240 nan 0.000 0.528 21 L N 1.067 122.367 121.223 0.129 0.000 2.046 21 L HA 0.003 4.301 4.340 -0.070 0.000 0.208 21 L C 2.576 179.447 176.870 0.002 0.000 1.077 21 L CA 2.123 56.855 54.840 -0.180 0.000 0.747 21 L CB -1.516 40.224 42.059 -0.531 0.000 0.896 21 L HN 0.955 nan 8.230 nan 0.000 0.432 22 T N -0.976 113.590 114.554 0.020 0.000 2.708 22 T HA -0.157 4.151 4.350 -0.070 0.000 0.266 22 T C 1.955 176.692 174.700 0.062 0.000 1.037 22 T CA 1.730 63.843 62.100 0.022 0.000 1.146 22 T CB -0.364 68.510 68.868 0.009 0.000 0.865 22 T HN 0.415 nan 8.240 nan 0.000 0.435 23 S N -0.000 115.760 115.700 0.101 0.000 2.382 23 S HA -0.097 4.330 4.470 -0.070 0.000 0.228 23 S C 1.559 176.245 174.600 0.143 0.000 1.027 23 S CA 1.000 59.261 58.200 0.102 0.000 0.991 23 S CB -0.424 62.843 63.200 0.113 0.000 0.823 23 S HN 0.675 nan 8.310 nan 0.000 0.469 24 W N 2.249 123.570 121.300 0.036 0.000 2.381 24 W HA 0.001 4.616 4.660 -0.075 0.000 0.301 24 W C 1.643 178.149 176.519 -0.022 0.000 1.205 24 W CA 0.933 58.305 57.345 0.044 0.000 1.285 24 W CB -0.339 29.234 29.460 0.187 0.000 1.133 24 W HN 0.174 nan 8.180 nan 0.000 0.521 25 L N 0.053 121.362 121.223 0.143 0.000 2.046 25 L HA -0.237 4.061 4.340 -0.070 0.000 0.208 25 L C 2.440 179.219 176.870 -0.153 0.000 1.077 25 L CA 1.159 55.969 54.840 -0.050 0.000 0.747 25 L CB -0.953 41.125 42.059 0.032 0.000 0.896 25 L HN 0.051 nan 8.230 nan 0.000 0.432 26 L N -0.861 120.310 121.223 -0.087 0.000 2.141 26 L HA -0.214 4.084 4.340 -0.070 0.000 0.209 26 L C 2.616 179.409 176.870 -0.129 0.000 1.094 26 L CA 1.128 55.916 54.840 -0.087 0.000 0.763 26 L CB -0.400 41.632 42.059 -0.044 0.000 0.908 26 L HN 0.352 nan 8.230 nan 0.000 0.437 27 Q N -0.764 118.929 119.800 -0.178 0.000 2.123 27 Q HA -0.182 4.116 4.340 -0.070 0.000 0.199 27 Q C 2.280 178.109 176.000 -0.286 0.000 0.966 27 Q CA 0.957 56.636 55.803 -0.206 0.000 0.845 27 Q CB 0.054 28.666 28.738 -0.210 0.000 0.907 27 Q HN 0.456 nan 8.270 nan 0.000 0.439 28 Q N 0.474 120.008 119.800 -0.442 0.000 2.119 28 Q HA -0.145 4.153 4.340 -0.070 0.000 0.201 28 Q C 1.821 177.673 176.000 -0.247 0.000 0.972 28 Q CA 0.954 56.493 55.803 -0.440 0.000 0.847 28 Q CB -0.157 28.186 28.738 -0.659 0.000 0.903 28 Q HN 0.398 nan 8.270 nan 0.000 0.433 29 E N 1.108 121.190 120.200 -0.198 0.000 2.072 29 E HA -0.203 4.105 4.350 -0.070 0.000 0.191 29 E C 1.898 178.443 176.600 -0.091 0.000 0.985 29 E CA 0.938 57.267 56.400 -0.118 0.000 0.801 29 E CB 0.132 29.776 29.700 -0.092 0.000 0.750 29 E HN 0.437 nan 8.360 nan 0.000 0.452 30 Q N 0.560 120.301 119.800 -0.098 0.000 2.170 30 Q HA -0.145 4.152 4.340 -0.070 0.000 0.203 30 Q C 1.661 177.619 176.000 -0.070 0.000 0.976 30 Q CA 1.277 57.036 55.803 -0.072 0.000 0.858 30 Q CB 0.060 28.756 28.738 -0.070 0.000 0.907 30 Q HN 0.102 nan 8.270 nan 0.000 0.433 31 K N -0.982 119.361 120.400 -0.094 0.000 2.525 31 K HA 0.020 4.298 4.320 -0.070 0.000 0.192 31 K C 0.938 177.502 176.600 -0.059 0.000 1.029 31 K CA 0.492 56.731 56.287 -0.079 0.000 1.029 31 K CB 0.181 32.618 32.500 -0.106 0.000 0.814 31 K HN 0.484 nan 8.250 nan 0.000 0.503 32 G N 1.363 110.129 108.800 -0.057 0.000 2.184 32 G HA2 -0.291 3.627 3.960 -0.070 0.000 0.264 32 G HA3 -0.291 3.627 3.960 -0.070 0.000 0.264 32 G C 0.818 175.699 174.900 -0.032 0.000 0.975 32 G CA 0.354 45.433 45.100 -0.035 0.000 0.642 32 G HN 0.299 nan 8.290 nan 0.000 0.536 33 I N 0.567 121.103 120.570 -0.057 0.000 2.315 33 I HA 0.094 4.222 4.170 -0.070 0.000 0.248 33 I C 1.605 177.705 176.117 -0.027 0.000 1.117 33 I CA 1.721 62.993 61.300 -0.047 0.000 1.404 33 I CB -0.195 37.750 38.000 -0.091 0.000 1.071 33 I HN 0.542 nan 8.210 nan 0.000 0.419 34 I N -1.956 118.587 120.570 -0.046 0.000 2.934 34 I HA 0.437 4.565 4.170 -0.070 0.000 0.306 34 I C -1.286 174.824 176.117 -0.011 0.000 1.110 34 I CA -1.142 60.146 61.300 -0.020 0.000 1.019 34 I CB 2.003 39.974 38.000 -0.050 0.000 1.227 34 I HN -0.146 nan 8.210 nan 0.000 0.434 35 D N 3.782 124.199 120.400 0.028 0.000 2.340 35 D HA 0.390 4.988 4.640 -0.070 0.000 0.251 35 D C 1.033 177.343 176.300 0.018 0.000 1.080 35 D CA -0.309 53.713 54.000 0.036 0.000 0.971 35 D CB 1.935 42.785 40.800 0.084 0.000 1.137 35 D HN 0.759 nan 8.370 nan 0.000 0.475 36 A N 1.075 123.903 122.820 0.015 0.000 1.958 36 A HA -0.299 3.979 4.320 -0.070 0.000 0.221 36 A C 1.977 179.566 177.584 0.008 0.000 1.178 36 A CA 2.200 54.238 52.037 0.003 0.000 0.642 36 A CB -0.985 18.019 19.000 0.006 0.000 0.816 36 A HN 0.831 nan 8.150 nan 0.000 0.453 37 E N -0.926 119.304 120.200 0.050 0.000 2.077 37 E HA -0.195 4.113 4.350 -0.070 0.000 0.193 37 E C 1.846 178.437 176.600 -0.015 0.000 0.989 37 E CA 1.336 57.779 56.400 0.071 0.000 0.800 37 E CB -0.163 29.652 29.700 0.192 0.000 0.746 37 E HN 0.473 nan 8.360 nan 0.000 0.452 38 L N 0.589 121.762 121.223 -0.084 0.000 2.156 38 L HA -0.054 4.244 4.340 -0.070 0.000 0.208 38 L C 2.158 178.937 176.870 -0.152 0.000 1.095 38 L CA 1.654 56.325 54.840 -0.283 0.000 0.770 38 L CB -0.486 41.362 42.059 -0.351 0.000 0.914 38 L HN 0.068 nan 8.230 nan 0.000 0.439 39 T N -0.233 114.269 114.554 -0.086 0.000 2.788 39 T HA -0.141 4.167 4.350 -0.070 0.000 0.268 39 T C 1.960 176.619 174.700 -0.068 0.000 1.044 39 T CA 1.945 64.005 62.100 -0.066 0.000 1.139 39 T CB -0.244 68.591 68.868 -0.055 0.000 0.867 39 T HN 0.300 nan 8.240 nan 0.000 0.454 40 I N 0.566 121.097 120.570 -0.065 0.000 2.315 40 I HA -0.117 4.011 4.170 -0.070 0.000 0.248 40 I C 2.404 178.464 176.117 -0.095 0.000 1.117 40 I CA 0.734 61.995 61.300 -0.066 0.000 1.404 40 I CB -0.280 37.695 38.000 -0.042 0.000 1.071 40 I HN 0.092 nan 8.210 nan 0.000 0.419 41 V N 0.997 120.842 119.914 -0.115 0.000 2.307 41 V HA -0.264 3.813 4.120 -0.070 0.000 0.245 41 V C 2.357 178.370 176.094 -0.136 0.000 1.045 41 V CA 1.672 63.888 62.300 -0.140 0.000 1.024 41 V CB -0.410 31.309 31.823 -0.173 0.000 0.651 41 V HN 0.356 nan 8.190 nan 0.000 0.449 42 L N -0.257 120.901 121.223 -0.107 0.000 2.093 42 L HA -0.152 4.146 4.340 -0.070 0.000 0.208 42 L C 2.697 179.506 176.870 -0.102 0.000 1.085 42 L CA 1.796 56.597 54.840 -0.066 0.000 0.755 42 L CB -0.568 41.498 42.059 0.011 0.000 0.904 42 L HN 0.386 nan 8.230 nan 0.000 0.435 43 S N -0.862 114.775 115.700 -0.106 0.000 2.383 43 S HA -0.152 4.275 4.470 -0.070 0.000 0.227 43 S C 2.162 176.685 174.600 -0.128 0.000 1.026 43 S CA 1.648 59.776 58.200 -0.120 0.000 0.981 43 S CB -0.016 63.132 63.200 -0.087 0.000 0.818 43 S HN 0.393 nan 8.310 nan 0.000 0.472 44 S N 1.192 116.812 115.700 -0.134 0.000 2.387 44 S HA 0.105 4.533 4.470 -0.070 0.000 0.226 44 S C 1.705 176.204 174.600 -0.167 0.000 1.026 44 S CA 1.086 59.194 58.200 -0.154 0.000 0.972 44 S CB -0.346 62.740 63.200 -0.191 0.000 0.814 44 S HN 0.523 nan 8.310 nan 0.000 0.477 45 I N 2.016 122.482 120.570 -0.174 0.000 2.252 45 I HA -0.180 3.948 4.170 -0.070 0.000 0.245 45 I C 2.701 178.784 176.117 -0.058 0.000 1.102 45 I CA 1.371 62.581 61.300 -0.149 0.000 1.385 45 I CB -0.475 37.345 38.000 -0.299 0.000 1.064 45 I HN 0.379 nan 8.210 nan 0.000 0.414 46 S N 0.904 116.503 115.700 -0.167 0.000 2.402 46 S HA -0.240 4.187 4.470 -0.070 0.000 0.229 46 S C 2.015 176.614 174.600 -0.003 0.000 1.021 46 S CA 1.209 59.230 58.200 -0.299 0.000 0.974 46 S CB -0.462 62.330 63.200 -0.679 0.000 0.800 46 S HN 0.387 nan 8.310 nan 0.000 0.484 47 M N 2.730 122.313 119.600 -0.030 0.000 2.175 47 M HA 0.263 4.701 4.480 -0.070 0.000 0.264 47 M C 2.125 178.447 176.300 0.037 0.000 1.063 47 M CA 1.494 56.795 55.300 0.002 0.000 1.119 47 M CB -1.081 31.492 32.600 -0.045 0.000 1.377 47 M HN 0.368 nan 8.290 nan 0.000 0.415 48 A N -0.918 121.919 122.820 0.028 0.000 1.969 48 A HA -0.129 4.149 4.320 -0.070 0.000 0.218 48 A C 2.284 179.985 177.584 0.194 0.000 1.169 48 A CA 1.698 53.777 52.037 0.069 0.000 0.635 48 A CB -1.456 17.557 19.000 0.021 0.000 0.810 48 A HN 0.700 nan 8.150 nan 0.000 0.445 49 C N -0.690 118.781 119.300 0.285 0.000 2.450 49 C HA -0.008 4.410 4.460 -0.070 0.000 0.279 49 C C 2.641 177.880 174.990 0.415 0.000 1.335 49 C CA 1.028 60.326 59.018 0.467 0.000 1.749 49 C CB -0.970 27.112 27.740 0.571 0.000 1.963 49 C HN 0.607 nan 8.230 nan 0.000 0.501 50 K N 0.548 121.121 120.400 0.288 0.000 2.026 50 K HA -0.177 4.101 4.320 -0.070 0.000 0.208 50 K C 2.233 178.884 176.600 0.084 0.000 1.048 50 K CA 1.384 57.761 56.287 0.151 0.000 0.929 50 K CB -0.213 32.312 32.500 0.042 0.000 0.713 50 K HN 0.605 nan 8.250 nan 0.000 0.439 51 Q N 0.420 120.263 119.800 0.072 0.000 2.079 51 Q HA -0.104 4.194 4.340 -0.070 0.000 0.200 51 Q C 2.185 178.188 176.000 0.005 0.000 0.974 51 Q CA 1.201 57.022 55.803 0.030 0.000 0.840 51 Q CB -0.099 28.657 28.738 0.030 0.000 0.898 51 Q HN 0.354 nan 8.270 nan 0.000 0.430 52 I N 0.757 121.342 120.570 0.025 0.000 2.315 52 I HA -0.244 3.883 4.170 -0.070 0.000 0.248 52 I C 2.441 178.360 176.117 -0.329 0.000 1.117 52 I CA 0.760 62.007 61.300 -0.089 0.000 1.404 52 I CB -0.408 37.599 38.000 0.012 0.000 1.071 52 I HN 0.137 nan 8.210 nan 0.000 0.419 53 A N -0.074 122.584 122.820 -0.271 0.000 1.908 53 A HA -0.265 4.012 4.320 -0.070 0.000 0.218 53 A C 2.507 180.008 177.584 -0.138 0.000 1.181 53 A CA 2.347 54.224 52.037 -0.267 0.000 0.627 53 A CB -0.838 18.251 19.000 0.147 0.000 0.818 53 A HN 0.391 nan 8.150 nan 0.000 0.445 54 S N -0.644 115.012 115.700 -0.073 0.000 2.382 54 S HA -0.079 4.349 4.470 -0.070 0.000 0.228 54 S C 1.927 176.491 174.600 -0.060 0.000 1.027 54 S CA 1.334 59.505 58.200 -0.049 0.000 0.991 54 S CB -0.499 62.683 63.200 -0.031 0.000 0.823 54 S HN 0.490 nan 8.310 nan 0.000 0.469 55 L N 0.823 121.999 121.223 -0.078 0.000 2.046 55 L HA -0.074 4.223 4.340 -0.070 0.000 0.208 55 L C 2.472 179.296 176.870 -0.076 0.000 1.077 55 L CA 1.075 55.875 54.840 -0.066 0.000 0.747 55 L CB -0.659 41.362 42.059 -0.062 0.000 0.896 55 L HN 0.228 nan 8.230 nan 0.000 0.432 56 V N -0.439 119.396 119.914 -0.131 0.000 2.343 56 V HA -0.298 3.780 4.120 -0.070 0.000 0.247 56 V C 2.430 178.494 176.094 -0.050 0.000 1.051 56 V CA 1.693 63.928 62.300 -0.108 0.000 1.036 56 V CB -0.541 31.168 31.823 -0.191 0.000 0.654 56 V HN 0.504 nan 8.190 nan 0.000 0.451 57 Q N -0.281 119.491 119.800 -0.046 0.000 2.170 57 Q HA -0.120 4.178 4.340 -0.070 0.000 0.203 57 Q C 2.000 177.991 176.000 -0.015 0.000 0.976 57 Q CA 1.201 56.994 55.803 -0.017 0.000 0.858 57 Q CB -0.098 28.633 28.738 -0.012 0.000 0.907 57 Q HN 0.588 nan 8.270 nan 0.000 0.433 58 R N -0.533 119.954 120.500 -0.022 0.000 2.432 58 R HA 0.283 4.581 4.340 -0.070 0.000 0.260 58 R C 1.720 178.012 176.300 -0.013 0.000 0.935 58 R CA 0.339 56.430 56.100 -0.016 0.000 1.080 58 R CB 0.314 30.604 30.300 -0.017 0.000 1.155 58 R HN 0.105 nan 8.270 nan 0.000 0.531 59 A N 2.143 124.954 122.820 -0.015 0.000 1.903 59 A HA -0.290 3.988 4.320 -0.070 0.000 0.219 59 A C 1.666 179.247 177.584 -0.005 0.000 1.191 59 A CA 1.847 53.878 52.037 -0.011 0.000 0.638 59 A CB -0.408 18.586 19.000 -0.010 0.000 0.823 59 A HN 0.255 nan 8.150 nan 0.000 0.451 60 N N 0.002 118.700 118.700 -0.003 0.000 2.104 60 N HA -0.113 4.585 4.740 -0.070 0.000 0.190 60 N C 1.635 177.144 175.510 -0.001 0.000 1.024 60 N CA 1.731 54.781 53.050 -0.000 0.000 0.853 60 N CB -0.508 37.980 38.487 0.001 0.000 1.008 60 N HN 0.637 nan 8.380 nan 0.000 0.424 61 I N 0.318 120.886 120.570 -0.003 0.000 2.233 61 I HA -0.160 3.967 4.170 -0.070 0.000 0.243 61 I C 1.966 178.081 176.117 -0.003 0.000 1.093 61 I CA 0.780 62.078 61.300 -0.003 0.000 1.380 61 I CB -0.287 37.710 38.000 -0.005 0.000 1.067 61 I HN -0.011 nan 8.210 nan 0.000 0.413 62 S N 1.037 116.734 115.700 -0.005 0.000 2.419 62 S HA -0.124 4.304 4.470 -0.070 0.000 0.235 62 S C 1.610 176.209 174.600 -0.002 0.000 1.019 62 S CA 1.127 59.325 58.200 -0.004 0.000 0.982 62 S CB -0.358 62.839 63.200 -0.006 0.000 0.789 62 S HN 0.436 nan 8.310 nan 0.000 0.490 63 N N 1.211 119.910 118.700 -0.001 0.000 2.463 63 N HA 0.157 4.855 4.740 -0.070 0.000 0.181 63 N C 1.349 176.859 175.510 0.001 0.000 1.078 63 N CA 0.290 53.340 53.050 0.001 0.000 0.902 63 N CB -0.232 38.256 38.487 0.001 0.000 0.970 63 N HN 0.375 nan 8.380 nan 0.000 0.451 64 L N 0.282 121.505 121.223 0.000 0.000 2.109 64 L HA -0.040 4.257 4.340 -0.070 0.000 0.207 64 L C 1.643 178.514 176.870 0.001 0.000 1.086 64 L CA 1.459 56.299 54.840 0.001 0.000 0.760 64 L CB -0.446 41.613 42.059 -0.000 0.000 0.910 64 L HN 0.207 nan 8.230 nan 0.000 0.437 65 T N -1.066 113.488 114.554 0.000 0.000 3.308 65 T HA 0.538 4.846 4.350 -0.070 0.000 0.270 65 T C 0.513 175.214 174.700 0.001 0.000 0.992 65 T CA 0.210 62.310 62.100 0.000 0.000 0.931 65 T CB -0.001 68.867 68.868 -0.000 0.000 1.142 65 T HN 0.344 nan 8.240 nan 0.000 0.525 77 D N 0.524 120.930 120.400 0.010 0.000 2.455 77 D HA -0.007 4.591 4.640 -0.070 0.000 0.228 77 D C 1.595 177.900 176.300 0.008 0.000 1.070 77 D CA 0.334 54.339 54.000 0.008 0.000 0.881 77 D CB 0.229 41.034 40.800 0.008 0.000 1.087 77 D HN -0.026 nan 8.370 nan 0.000 0.498 78 Q N -0.441 119.366 119.800 0.011 0.000 2.319 78 Q HA 0.213 4.511 4.340 -0.070 0.000 0.202 78 Q C 2.020 178.026 176.000 0.011 0.000 0.896 78 Q CA 1.468 57.278 55.803 0.012 0.000 0.942 78 Q CB 0.226 28.973 28.738 0.015 0.000 1.083 78 Q HN 0.457 nan 8.270 nan 0.000 0.510 79 K N 0.880 121.286 120.400 0.010 0.000 2.128 79 K HA 0.037 4.315 4.320 -0.070 0.000 0.202 79 K C 1.776 178.382 176.600 0.010 0.000 1.050 79 K CA 1.235 57.528 56.287 0.009 0.000 0.966 79 K CB -0.341 32.164 32.500 0.008 0.000 0.759 79 K HN 0.204 nan 8.250 nan 0.000 0.454 80 K N -0.339 120.068 120.400 0.011 0.000 2.361 80 K HA 0.117 4.395 4.320 -0.070 0.000 0.196 80 K C 1.838 178.447 176.600 0.015 0.000 1.039 80 K CA 0.322 56.616 56.287 0.013 0.000 1.001 80 K CB 0.050 32.557 32.500 0.011 0.000 0.795 80 K HN 0.172 nan 8.250 nan 0.000 0.495 81 L N 1.734 122.965 121.223 0.012 0.000 2.217 81 L HA -0.116 4.182 4.340 -0.070 0.000 0.211 81 L C 1.274 178.158 176.870 0.023 0.000 1.107 81 L CA 1.699 56.546 54.840 0.012 0.000 0.783 81 L CB -0.301 41.760 42.059 0.003 0.000 0.919 81 L HN 0.130 nan 8.230 nan 0.000 0.442 82 D N -0.965 119.449 120.400 0.022 0.000 2.097 82 D HA -0.156 4.441 4.640 -0.070 0.000 0.195 82 D C 2.313 178.639 176.300 0.042 0.000 0.989 82 D CA 1.640 55.656 54.000 0.027 0.000 0.827 82 D CB -0.218 40.589 40.800 0.010 0.000 0.966 82 D HN 0.211 nan 8.370 nan 0.000 0.456 83 V N 1.383 121.318 119.914 0.035 0.000 2.295 83 V HA -0.212 3.866 4.120 -0.070 0.000 0.246 83 V C 2.571 178.696 176.094 0.053 0.000 1.049 83 V CA 1.170 63.495 62.300 0.041 0.000 1.024 83 V CB -0.430 31.410 31.823 0.030 0.000 0.648 83 V HN 0.184 nan 8.190 nan 0.000 0.447 84 I N 0.183 120.780 120.570 0.045 0.000 2.286 84 I HA -0.213 3.915 4.170 -0.070 0.000 0.248 84 I C 2.556 178.715 176.117 0.069 0.000 1.115 84 I CA 1.558 62.885 61.300 0.045 0.000 1.392 84 I CB -0.475 37.542 38.000 0.028 0.000 1.065 84 I HN 0.255 nan 8.210 nan 0.000 0.418 85 S N 0.827 116.579 115.700 0.087 0.000 2.382 85 S HA -0.142 4.286 4.470 -0.070 0.000 0.228 85 S C 1.774 176.498 174.600 0.208 0.000 1.027 85 S CA 1.211 59.497 58.200 0.144 0.000 0.991 85 S CB -0.344 62.949 63.200 0.156 0.000 0.823 85 S HN 0.440 nan 8.310 nan 0.000 0.469 86 N N 1.324 120.132 118.700 0.180 0.000 2.244 86 N HA -0.055 4.643 4.740 -0.070 0.000 0.183 86 N C 1.616 177.238 175.510 0.188 0.000 1.016 86 N CA 0.890 54.062 53.050 0.204 0.000 0.866 86 N CB -0.231 38.341 38.487 0.142 0.000 0.980 86 N HN 0.572 nan 8.380 nan 0.000 0.430 87 E N 0.007 120.279 120.200 0.120 0.000 2.106 87 E HA -0.059 4.249 4.350 -0.070 0.000 0.192 87 E C 1.870 178.509 176.600 0.064 0.000 0.984 87 E CA 0.610 57.058 56.400 0.080 0.000 0.806 87 E CB 0.085 29.817 29.700 0.053 0.000 0.750 87 E HN 0.060 nan 8.360 nan 0.000 0.458 88 V N 1.186 121.147 119.914 0.078 0.000 2.407 88 V HA -0.237 3.841 4.120 -0.070 0.000 0.248 88 V C 1.974 178.083 176.094 0.026 0.000 1.055 88 V CA 1.635 63.965 62.300 0.049 0.000 1.049 88 V CB -0.453 31.411 31.823 0.069 0.000 0.662 88 V HN 0.239 nan 8.190 nan 0.000 0.455 89 F N 1.313 121.193 119.950 -0.117 0.000 2.102 89 F HA -0.177 4.307 4.527 -0.071 0.000 0.298 89 F C 2.579 178.260 175.800 -0.197 0.000 1.105 89 F CA 1.953 59.788 58.000 -0.276 0.000 1.239 89 F CB -0.434 38.284 39.000 -0.471 0.000 0.991 89 F HN 0.096 nan 8.300 nan 0.000 0.474 90 S N 0.877 116.510 115.700 -0.110 0.000 2.370 90 S HA -0.223 4.205 4.470 -0.070 0.000 0.226 90 S C 1.695 176.172 174.600 -0.206 0.000 1.033 90 S CA 1.537 59.631 58.200 -0.176 0.000 1.011 90 S CB -0.576 62.622 63.200 -0.003 0.000 0.852 90 S HN 0.460 nan 8.310 nan 0.000 0.457 91 N N 0.971 119.592 118.700 -0.131 0.000 2.188 91 N HA -0.026 4.672 4.740 -0.070 0.000 0.184 91 N C 1.668 177.090 175.510 -0.146 0.000 1.018 91 N CA 0.968 53.955 53.050 -0.105 0.000 0.858 91 N CB -0.803 37.649 38.487 -0.058 0.000 0.989 91 N HN 0.384 nan 8.380 nan 0.000 0.426 92 C N -0.092 119.087 119.300 -0.202 0.000 2.448 92 C HA 0.118 4.536 4.460 -0.070 0.000 0.280 92 C C 1.884 176.706 174.990 -0.281 0.000 1.398 92 C CA 0.100 58.990 59.018 -0.213 0.000 1.774 92 C CB -0.952 26.666 27.740 -0.204 0.000 1.888 92 C HN 0.287 nan 8.230 nan 0.000 0.519 93 L N 0.096 121.070 121.223 -0.415 0.000 2.818 93 L HA 0.252 4.550 4.340 -0.070 0.000 0.243 93 L C 2.128 178.824 176.870 -0.290 0.000 1.185 93 L CA 0.365 54.951 54.840 -0.423 0.000 0.988 93 L CB -0.610 41.019 42.059 -0.718 0.000 1.292 93 L HN 0.173 nan 8.230 nan 0.000 0.519 94 R N -0.142 120.244 120.500 -0.190 0.000 2.189 94 R HA -0.100 4.198 4.340 -0.070 0.000 0.218 94 R C 2.131 178.446 176.300 0.024 0.000 1.074 94 R CA 1.358 57.408 56.100 -0.082 0.000 0.991 94 R CB 0.163 30.441 30.300 -0.037 0.000 0.883 94 R HN 0.457 nan 8.270 nan 0.000 0.457 95 S N -1.645 114.050 115.700 -0.007 0.000 2.562 95 S HA 0.087 4.515 4.470 -0.070 0.000 0.221 95 S C 1.446 176.100 174.600 0.089 0.000 0.975 95 S CA 0.608 58.851 58.200 0.071 0.000 0.918 95 S CB 0.610 63.818 63.200 0.013 0.000 0.772 95 S HN 0.168 nan 8.310 nan 0.000 0.531 96 S N 0.260 115.926 115.700 -0.057 0.000 2.545 96 S HA 0.618 5.046 4.470 -0.070 0.000 0.232 96 S C 0.865 175.224 174.600 -0.401 0.000 1.070 96 S CA 0.240 58.375 58.200 -0.109 0.000 0.923 96 S CB 0.679 63.803 63.200 -0.127 0.000 0.806 96 S HN 0.860 nan 8.310 nan 0.000 0.506 97 G N 0.191 108.581 108.800 -0.683 0.000 2.428 97 G HA2 0.542 4.460 3.960 -0.070 0.000 0.304 97 G HA3 0.542 4.460 3.960 -0.070 0.000 0.304 97 G C -1.437 173.045 174.900 -0.697 0.000 1.303 97 G CA -0.393 43.999 45.100 -1.180 0.000 0.825 97 G HN 0.386 nan 8.290 nan 0.000 0.484 98 R N -1.167 119.055 120.500 -0.463 0.000 2.536 98 R HA 0.915 5.212 4.340 -0.070 0.000 0.279 98 R C 0.271 176.526 176.300 -0.075 0.000 1.001 98 R CA 0.162 56.177 56.100 -0.142 0.000 1.027 98 R CB 1.228 31.526 30.300 -0.003 0.000 1.096 98 R HN 1.878 nan 8.270 nan 0.000 0.502 99 T N -0.298 114.248 114.554 -0.013 0.000 2.848 99 T HA 0.700 5.008 4.350 -0.070 0.000 0.285 99 T C 0.171 174.917 174.700 0.077 0.000 0.995 99 T CA 0.103 62.238 62.100 0.059 0.000 0.970 99 T CB 1.381 70.317 68.868 0.113 0.000 0.976 99 T HN 1.144 nan 8.240 nan 0.000 0.441 100 G N 2.749 111.602 108.800 0.088 0.000 2.537 100 G HA2 0.750 4.668 3.960 -0.070 0.000 0.323 100 G HA3 0.750 4.668 3.960 -0.070 0.000 0.323 100 G C -1.081 173.865 174.900 0.077 0.000 1.207 100 G CA -0.963 44.180 45.100 0.072 0.000 0.976 100 G HN 0.874 nan 8.290 nan 0.000 0.487 101 I N 0.547 121.152 120.570 0.058 0.000 2.436 101 I HA 0.303 4.430 4.170 -0.070 0.000 0.289 101 I C -0.451 175.684 176.117 0.030 0.000 1.010 101 I CA -0.555 60.771 61.300 0.044 0.000 1.098 101 I CB 2.265 40.292 38.000 0.045 0.000 1.266 101 I HN 0.197 nan 8.210 nan 0.000 0.434 102 I N 6.237 126.811 120.570 0.006 0.000 2.281 102 I HA 0.269 4.397 4.170 -0.070 0.000 0.293 102 I C 0.895 177.033 176.117 0.034 0.000 1.085 102 I CA -0.260 61.048 61.300 0.014 0.000 1.257 102 I CB 0.840 38.823 38.000 -0.028 0.000 1.430 102 I HN 0.630 nan 8.210 nan 0.000 0.489 103 A N 4.794 127.652 122.820 0.064 0.000 2.561 103 A HA 0.419 4.697 4.320 -0.070 0.000 0.234 103 A C 0.840 178.477 177.584 0.088 0.000 1.055 103 A CA 0.143 52.216 52.037 0.060 0.000 0.756 103 A CB 0.038 19.067 19.000 0.048 0.000 0.986 103 A HN 0.846 nan 8.150 nan 0.000 0.505 104 S N 0.902 116.622 115.700 0.032 0.000 2.528 104 S HA 0.502 4.930 4.470 -0.070 0.000 0.277 104 S C 1.173 175.738 174.600 -0.059 0.000 1.297 104 S CA 0.406 58.604 58.200 -0.004 0.000 1.052 104 S CB 0.146 63.337 63.200 -0.015 0.000 0.917 104 S HN 1.261 nan 8.310 nan 0.000 0.492 105 E N 2.311 122.413 120.200 -0.164 0.000 1.999 105 E HA 0.144 4.452 4.350 -0.070 0.000 0.194 105 E C 1.786 178.332 176.600 -0.089 0.000 0.995 105 E CA 2.060 58.359 56.400 -0.168 0.000 0.825 105 E CB -1.516 28.010 29.700 -0.290 0.000 0.777 105 E HN 1.015 nan 8.360 nan 0.000 0.459 106 E N -0.650 119.502 120.200 -0.081 0.000 2.551 106 E HA 0.395 4.702 4.350 -0.070 0.000 0.286 106 E C 2.167 178.751 176.600 -0.027 0.000 0.719 106 E CA 1.414 57.789 56.400 -0.043 0.000 1.509 106 E CB -1.078 28.602 29.700 -0.034 0.000 1.531 106 E HN 0.745 nan 8.360 nan 0.000 0.526 107 E N -0.162 120.028 120.200 -0.018 0.000 2.413 107 E HA 0.311 4.619 4.350 -0.070 0.000 0.203 107 E C 1.287 177.882 176.600 -0.009 0.000 0.957 107 E CA 1.107 57.502 56.400 -0.007 0.000 0.950 107 E CB -1.127 28.576 29.700 0.004 0.000 0.957 107 E HN 0.935 nan 8.360 nan 0.000 0.497 108 D N -0.366 120.025 120.400 -0.015 0.000 2.404 108 D HA 0.224 4.822 4.640 -0.070 0.000 0.229 108 D C 0.519 176.807 176.300 -0.020 0.000 1.292 108 D CA 0.936 54.928 54.000 -0.014 0.000 0.887 108 D CB 0.133 40.926 40.800 -0.011 0.000 1.246 108 D HN 0.450 nan 8.370 nan 0.000 0.524 109 V N 2.603 122.498 119.914 -0.031 0.000 2.461 109 V HA 0.430 4.508 4.120 -0.070 0.000 0.275 109 V C -1.661 174.383 176.094 -0.084 0.000 1.047 109 V CA -1.081 61.188 62.300 -0.052 0.000 0.955 109 V CB 1.120 32.903 31.823 -0.068 0.000 0.988 109 V HN 0.714 nan 8.190 nan 0.000 0.471 110 P HA 0.178 nan 4.420 nan 0.000 0.271 110 P C -0.628 176.593 177.300 -0.131 0.000 1.220 110 P CA 0.034 63.092 63.100 -0.070 0.000 0.768 110 P CB 1.138 32.825 31.700 -0.022 0.000 0.848 111 V N 3.230 123.010 119.914 -0.222 0.000 2.539 111 V HA 0.500 4.578 4.120 -0.070 0.000 0.292 111 V C 0.711 176.738 176.094 -0.112 0.000 1.045 111 V CA -0.644 61.487 62.300 -0.282 0.000 0.945 111 V CB 1.288 32.707 31.823 -0.674 0.000 0.993 111 V HN 0.712 nan 8.190 nan 0.000 0.464 112 A N 4.564 127.355 122.820 -0.047 0.000 2.276 112 A HA 0.760 5.037 4.320 -0.070 0.000 0.316 112 A C -0.679 176.952 177.584 0.077 0.000 1.229 112 A CA -0.437 51.622 52.037 0.037 0.000 0.851 112 A CB 0.978 19.992 19.000 0.024 0.000 1.165 112 A HN 0.669 nan 8.150 nan 0.000 0.513 113 V N 3.319 123.315 119.914 0.137 0.000 2.378 113 V HA 0.383 4.461 4.120 -0.070 0.000 0.288 113 V C -0.095 176.121 176.094 0.203 0.000 1.016 113 V CA -0.598 61.804 62.300 0.169 0.000 0.840 113 V CB 1.451 33.344 31.823 0.118 0.000 0.994 113 V HN 0.935 nan 8.190 nan 0.000 0.431 114 E N 4.259 124.616 120.200 0.261 0.000 2.166 114 E HA 0.382 4.690 4.350 -0.070 0.000 0.275 114 E C -1.027 175.634 176.600 0.102 0.000 0.941 114 E CA -0.443 56.060 56.400 0.173 0.000 0.784 114 E CB 1.963 31.774 29.700 0.186 0.000 1.115 114 E HN 0.826 nan 8.360 nan 0.000 0.399 115 E N 3.081 123.294 120.200 0.022 0.000 2.165 115 E HA 0.275 4.583 4.350 -0.070 0.000 0.266 115 E C -0.948 175.603 176.600 -0.082 0.000 0.889 115 E CA -0.574 55.832 56.400 0.011 0.000 0.756 115 E CB 1.158 30.871 29.700 0.020 0.000 1.131 115 E HN 0.347 nan 8.360 nan 0.000 0.411 116 S N 3.147 118.823 115.700 -0.041 0.000 2.563 116 S HA -0.039 4.389 4.470 -0.070 0.000 0.284 116 S C 0.520 175.074 174.600 -0.076 0.000 1.331 116 S CA -0.187 57.956 58.200 -0.095 0.000 1.047 116 S CB 0.190 63.428 63.200 0.064 0.000 0.859 116 S HN 0.495 nan 8.310 nan 0.000 0.514 117 Y N 1.781 122.100 120.300 0.031 0.000 2.207 117 Y HA -0.163 4.345 4.550 -0.071 0.000 0.287 117 Y C 2.837 178.743 175.900 0.011 0.000 1.156 117 Y CA 1.280 59.390 58.100 0.016 0.000 1.182 117 Y CB -0.960 37.505 38.460 0.009 0.000 0.979 117 Y HN 0.771 nan 8.280 nan 0.000 0.521 118 S N -1.306 114.490 115.700 0.160 0.000 2.481 118 S HA 0.127 4.555 4.470 -0.070 0.000 0.231 118 S C 1.993 176.607 174.600 0.023 0.000 0.996 118 S CA 0.640 58.888 58.200 0.079 0.000 0.942 118 S CB -0.578 62.658 63.200 0.061 0.000 0.768 118 S HN 0.651 nan 8.310 nan 0.000 0.520 119 G N 1.558 110.368 108.800 0.017 0.000 2.143 119 G HA2 -0.272 3.646 3.960 -0.070 0.000 0.249 119 G HA3 -0.272 3.646 3.960 -0.070 0.000 0.249 119 G C 0.685 175.537 174.900 -0.081 0.000 0.981 119 G CA 0.342 45.434 45.100 -0.014 0.000 0.665 119 G HN 0.515 nan 8.290 nan 0.000 0.528 120 N N -0.703 117.899 118.700 -0.163 0.000 2.395 120 N HA 0.171 4.869 4.740 -0.070 0.000 0.175 120 N C 0.278 175.392 175.510 -0.660 0.000 1.029 120 N CA 0.973 53.749 53.050 -0.456 0.000 0.897 120 N CB 0.103 38.198 38.487 -0.653 0.000 0.991 120 N HN 0.611 nan 8.380 nan 0.000 0.441 121 Y N -0.654 119.671 120.300 0.043 0.000 2.562 121 Y HA 0.571 5.079 4.550 -0.069 0.000 0.345 121 Y C -0.459 175.486 175.900 0.075 0.000 1.045 121 Y CA -0.898 57.241 58.100 0.065 0.000 1.028 121 Y CB 2.290 40.783 38.460 0.056 0.000 1.297 121 Y HN -0.315 nan 8.280 nan 0.000 0.463 122 I N 2.556 123.315 120.570 0.315 0.000 2.569 122 I HA 0.464 4.592 4.170 -0.070 0.000 0.290 122 I C -1.380 174.932 176.117 0.326 0.000 1.088 122 I CA -1.040 60.412 61.300 0.254 0.000 1.047 122 I CB 2.142 40.260 38.000 0.197 0.000 1.237 122 I HN 0.264 nan 8.210 nan 0.000 0.421 123 V N 6.796 126.890 119.914 0.300 0.000 2.384 123 V HA 0.365 4.443 4.120 -0.070 0.000 0.287 123 V C -0.135 176.174 176.094 0.359 0.000 1.020 123 V CA -0.713 61.800 62.300 0.355 0.000 0.850 123 V CB 1.978 34.023 31.823 0.370 0.000 0.987 123 V HN 0.374 nan 8.190 nan 0.000 0.436 124 V N 5.854 126.000 119.914 0.387 0.000 2.333 124 V HA 0.417 4.495 4.120 -0.070 0.000 0.274 124 V C -0.595 175.677 176.094 0.297 0.000 1.028 124 V CA -0.336 62.157 62.300 0.322 0.000 0.851 124 V CB 1.094 33.142 31.823 0.375 0.000 1.000 124 V HN 0.708 nan 8.190 nan 0.000 0.456 125 F N 4.015 123.914 119.950 -0.085 0.000 2.427 125 F HA 0.533 5.017 4.527 -0.071 0.000 0.348 125 F C -0.103 175.564 175.800 -0.222 0.000 1.125 125 F CA -0.711 57.138 58.000 -0.251 0.000 0.989 125 F CB 1.412 39.838 39.000 -0.957 0.000 1.165 125 F HN 0.441 nan 8.300 nan 0.000 0.442 126 D N 8.888 128.942 120.400 -0.576 0.000 2.428 126 D HA 0.264 4.862 4.640 -0.070 0.000 0.221 126 D C -1.613 174.224 176.300 -0.772 0.000 1.123 126 D CA -2.444 51.269 54.000 -0.479 0.000 0.869 126 D CB 1.658 42.293 40.800 -0.275 0.000 1.032 126 D HN 0.246 nan 8.370 nan 0.000 0.506 127 P HA -0.135 nan 4.420 nan 0.000 0.215 127 P C 0.167 177.400 177.300 -0.112 0.000 1.157 127 P CA 0.973 63.906 63.100 -0.279 0.000 0.874 127 P CB 0.765 32.493 31.700 0.046 0.000 0.790 128 L N -0.443 120.730 121.223 -0.084 0.000 2.393 128 L HA 0.262 4.560 4.340 -0.070 0.000 0.260 128 L C 0.844 177.686 176.870 -0.047 0.000 1.002 128 L CA -0.761 54.076 54.840 -0.005 0.000 0.818 128 L CB 2.188 44.263 42.059 0.026 0.000 1.369 128 L HN -0.194 nan 8.230 nan 0.000 0.412 129 D N -0.261 120.123 120.400 -0.027 0.000 2.349 129 D HA 0.192 4.790 4.640 -0.070 0.000 0.224 129 D C 0.385 176.669 176.300 -0.027 0.000 1.029 129 D CA 0.249 54.218 54.000 -0.052 0.000 0.879 129 D CB 0.626 41.382 40.800 -0.074 0.000 0.906 129 D HN 0.574 nan 8.370 nan 0.000 0.528 130 G N -1.379 107.415 108.800 -0.010 0.000 2.506 130 G HA2 0.383 4.301 3.960 -0.070 0.000 0.292 130 G HA3 0.383 4.301 3.960 -0.070 0.000 0.292 130 G C -0.391 174.514 174.900 0.008 0.000 1.425 130 G CA -0.221 44.882 45.100 0.005 0.000 0.788 130 G HN 0.141 nan 8.290 nan 0.000 0.490 131 S N -1.635 114.073 115.700 0.014 0.000 2.730 131 S HA 0.492 4.919 4.470 -0.070 0.000 0.244 131 S C 0.524 175.137 174.600 0.020 0.000 1.022 131 S CA 0.462 58.670 58.200 0.013 0.000 1.014 131 S CB 0.608 63.813 63.200 0.008 0.000 0.963 131 S HN 1.087 nan 8.310 nan 0.000 0.540 132 S N 1.214 116.930 115.700 0.028 0.000 2.451 132 S HA 0.452 4.880 4.470 -0.070 0.000 0.301 132 S C 0.668 175.285 174.600 0.029 0.000 1.116 132 S CA -0.621 57.598 58.200 0.032 0.000 1.093 132 S CB 0.728 63.955 63.200 0.045 0.000 1.017 132 S HN 0.238 nan 8.310 nan 0.000 0.482 133 N N 3.228 121.943 118.700 0.026 0.000 2.188 133 N HA -0.077 4.621 4.740 -0.070 0.000 0.184 133 N C 1.580 177.105 175.510 0.025 0.000 1.018 133 N CA 0.955 54.019 53.050 0.023 0.000 0.858 133 N CB -0.661 37.837 38.487 0.020 0.000 0.989 133 N HN 0.648 nan 8.380 nan 0.000 0.426 134 L N 1.502 122.743 121.223 0.029 0.000 2.012 134 L HA -0.141 4.157 4.340 -0.070 0.000 0.210 134 L C 1.047 177.936 176.870 0.031 0.000 1.073 134 L CA 1.910 56.769 54.840 0.032 0.000 0.748 134 L CB -0.563 41.520 42.059 0.040 0.000 0.891 134 L HN 0.006 nan 8.230 nan 0.000 0.431 135 D N -0.281 120.139 120.400 0.034 0.000 2.348 135 D HA 0.023 4.620 4.640 -0.070 0.000 0.216 135 D C 1.523 177.830 176.300 0.013 0.000 0.970 135 D CA 1.106 55.120 54.000 0.023 0.000 0.889 135 D CB 0.066 40.888 40.800 0.035 0.000 0.912 135 D HN 0.508 nan 8.370 nan 0.000 0.524 136 A N -0.059 122.774 122.820 0.021 0.000 2.500 136 A HA 0.544 4.822 4.320 -0.070 0.000 0.267 136 A C 1.903 179.503 177.584 0.026 0.000 1.290 136 A CA 0.405 52.457 52.037 0.025 0.000 0.928 136 A CB 0.167 19.185 19.000 0.030 0.000 1.066 136 A HN 0.087 nan 8.150 nan 0.000 0.516 137 A N -0.020 122.812 122.820 0.021 0.000 1.940 137 A HA 0.002 4.280 4.320 -0.070 0.000 0.219 137 A C 1.930 179.527 177.584 0.022 0.000 1.176 137 A CA 2.382 54.431 52.037 0.020 0.000 0.631 137 A CB -0.462 18.549 19.000 0.018 0.000 0.814 137 A HN 1.282 nan 8.150 nan 0.000 0.446 138 V N -4.346 115.581 119.914 0.022 0.000 3.539 138 V HA 0.398 4.476 4.120 -0.070 0.000 0.262 138 V C 0.467 176.584 176.094 0.037 0.000 1.381 138 V CA 0.864 63.180 62.300 0.026 0.000 1.060 138 V CB -0.427 31.407 31.823 0.019 0.000 0.842 138 V HN 0.929 nan 8.190 nan 0.000 0.445 139 S N -1.209 114.512 115.700 0.036 0.000 2.588 139 S HA 0.777 5.205 4.470 -0.070 0.000 0.269 139 S C -0.619 174.015 174.600 0.058 0.000 1.157 139 S CA 0.313 58.545 58.200 0.053 0.000 0.824 139 S CB 2.235 65.450 63.200 0.025 0.000 1.126 139 S HN 0.807 nan 8.310 nan 0.000 0.464 140 T N -0.801 113.815 114.554 0.102 0.000 2.653 140 T HA 0.830 5.138 4.350 -0.070 0.000 0.306 140 T C -0.673 174.109 174.700 0.136 0.000 1.426 140 T CA 0.145 62.313 62.100 0.113 0.000 1.008 140 T CB 0.823 69.778 68.868 0.145 0.000 1.692 140 T HN 2.253 nan 8.240 nan 0.000 0.483 141 G N 0.455 109.340 108.800 0.141 0.000 2.368 141 G HA2 0.514 4.432 3.960 -0.070 0.000 0.293 141 G HA3 0.514 4.432 3.960 -0.070 0.000 0.293 141 G C -1.575 173.357 174.900 0.053 0.000 1.467 141 G CA -0.347 44.744 45.100 -0.015 0.000 0.804 141 G HN 0.780 nan 8.290 nan 0.000 0.535 142 S N -0.678 115.039 115.700 0.028 0.000 2.549 142 S HA 0.791 5.219 4.470 -0.070 0.000 0.297 142 S C -0.261 174.302 174.600 -0.061 0.000 1.115 142 S CA -0.443 57.727 58.200 -0.050 0.000 1.059 142 S CB 1.218 64.482 63.200 0.107 0.000 1.046 142 S HN 0.536 nan 8.310 nan 0.000 0.506 143 I N 3.190 123.634 120.570 -0.209 0.000 2.545 143 I HA 0.603 4.730 4.170 -0.070 0.000 0.292 143 I C -1.098 174.980 176.117 -0.064 0.000 1.040 143 I CA -0.849 60.372 61.300 -0.132 0.000 1.068 143 I CB 1.595 39.496 38.000 -0.165 0.000 1.251 143 I HN 0.678 nan 8.210 nan 0.000 0.424 144 F N 2.753 122.690 119.950 -0.021 0.000 2.626 144 F HA 0.981 5.466 4.527 -0.071 0.000 0.311 144 F C -0.381 175.467 175.800 0.080 0.000 1.088 144 F CA -0.996 57.056 58.000 0.087 0.000 0.949 144 F CB 1.730 40.898 39.000 0.280 0.000 1.322 144 F HN 0.428 nan 8.300 nan 0.000 0.461 145 G N 1.628 110.595 108.800 0.279 0.000 2.682 145 G HA2 0.666 4.584 3.960 -0.070 0.000 0.300 145 G HA3 0.666 4.584 3.960 -0.070 0.000 0.300 145 G C -1.997 172.966 174.900 0.106 0.000 1.391 145 G CA -0.941 44.191 45.100 0.053 0.000 0.990 145 G HN 0.797 nan 8.290 nan 0.000 0.501 146 I N 1.579 122.100 120.570 -0.082 0.000 2.389 146 I HA 0.383 4.511 4.170 -0.070 0.000 0.288 146 I C -0.939 175.068 176.117 -0.183 0.000 0.999 146 I CA -0.745 60.566 61.300 0.018 0.000 1.129 146 I CB 1.473 39.525 38.000 0.088 0.000 1.288 146 I HN 0.396 nan 8.210 nan 0.000 0.444 147 Y N 3.066 123.454 120.300 0.146 0.000 2.528 147 Y HA 0.419 4.927 4.550 -0.070 0.000 0.335 147 Y C 0.558 176.551 175.900 0.155 0.000 1.093 147 Y CA -0.842 57.321 58.100 0.105 0.000 1.134 147 Y CB 1.959 40.451 38.460 0.054 0.000 1.253 147 Y HN 0.376 nan 8.280 nan 0.000 0.478 148 S N 4.759 120.608 115.700 0.248 0.000 2.488 148 S HA 0.383 4.811 4.470 -0.070 0.000 0.310 148 S C -2.478 172.167 174.600 0.074 0.000 1.093 148 S CA -1.768 56.499 58.200 0.111 0.000 1.129 148 S CB -0.157 63.082 63.200 0.065 0.000 0.989 148 S HN 0.362 nan 8.310 nan 0.000 0.479 149 P HA 0.306 nan 4.420 nan 0.000 0.274 149 P C 0.533 177.829 177.300 -0.006 0.000 1.260 149 P CA -0.002 63.111 63.100 0.021 0.000 0.793 149 P CB 0.560 32.271 31.700 0.017 0.000 1.048 150 N N -0.381 118.314 118.700 -0.008 0.000 2.445 150 N HA 0.093 4.791 4.740 -0.070 0.000 0.204 150 N C 0.163 175.666 175.510 -0.012 0.000 1.098 150 N CA 0.096 53.139 53.050 -0.012 0.000 0.859 150 N CB -0.069 38.412 38.487 -0.010 0.000 1.249 150 N HN 0.453 nan 8.380 nan 0.000 0.462 151 D N -0.569 119.825 120.400 -0.011 0.000 2.374 151 D HA 0.432 5.030 4.640 -0.070 0.000 0.239 151 D C -1.121 175.176 176.300 -0.004 0.000 0.991 151 D CA -0.333 53.663 54.000 -0.008 0.000 0.960 151 D CB 1.780 42.574 40.800 -0.010 0.000 1.284 151 D HN 0.297 nan 8.370 nan 0.000 0.512 152 E N 0.536 120.737 120.200 0.001 0.000 2.073 152 E HA 0.228 4.536 4.350 -0.070 0.000 0.269 152 E C -0.100 176.506 176.600 0.010 0.000 0.917 152 E CA -0.344 56.061 56.400 0.009 0.000 0.757 152 E CB 0.892 30.601 29.700 0.014 0.000 1.111 152 E HN 0.489 nan 8.360 nan 0.000 0.410 153 c N 3.122 121.729 118.600 0.011 0.000 2.519 153 c HA 0.105 4.632 4.570 -0.070 0.000 0.281 153 c C 0.813 174.914 174.090 0.019 0.000 1.331 153 c CA -0.419 55.916 56.329 0.010 0.000 1.725 153 c CB -0.381 42.132 42.510 0.004 0.000 2.079 153 c HN 0.564 nan 8.230 nan 0.000 0.496 154 L N 3.773 125.011 121.223 0.025 0.000 2.433 154 L HA 0.266 4.564 4.340 -0.070 0.000 0.275 154 L C -1.062 175.829 176.870 0.034 0.000 1.128 154 L CA -0.367 54.492 54.840 0.031 0.000 0.875 154 L CB -0.421 41.658 42.059 0.034 0.000 1.171 154 L HN 0.313 nan 8.230 nan 0.000 0.463 165 T N 3.224 117.799 114.554 0.036 0.000 2.901 165 T HA 0.338 4.646 4.350 -0.070 0.000 0.301 165 T C 0.234 174.956 174.700 0.036 0.000 1.012 165 T CA 0.107 62.229 62.100 0.037 0.000 1.135 165 T CB 0.903 69.791 68.868 0.034 0.000 0.936 165 T HN 0.101 nan 8.240 nan 0.000 0.539 166 L N 2.764 124.011 121.223 0.039 0.000 2.349 166 L HA 0.473 4.771 4.340 -0.070 0.000 0.275 166 L C 1.333 178.225 176.870 0.037 0.000 1.115 166 L CA -0.643 54.218 54.840 0.036 0.000 0.820 166 L CB 0.408 42.489 42.059 0.036 0.000 1.135 166 L HN 0.735 nan 8.230 nan 0.000 0.445 167 G N 0.988 109.807 108.800 0.031 0.000 2.588 167 G HA2 0.228 4.146 3.960 -0.070 0.000 0.281 167 G HA3 0.228 4.146 3.960 -0.070 0.000 0.281 167 G C 0.814 175.733 174.900 0.031 0.000 1.236 167 G CA -0.281 44.837 45.100 0.031 0.000 0.969 167 G HN 0.667 nan 8.290 nan 0.000 0.504 168 T N 0.191 114.763 114.554 0.031 0.000 2.720 168 T HA -0.098 4.210 4.350 -0.070 0.000 0.268 168 T C 2.700 177.411 174.700 0.018 0.000 1.037 168 T CA 2.388 64.505 62.100 0.029 0.000 1.144 168 T CB -0.432 68.453 68.868 0.028 0.000 0.864 168 T HN 0.766 nan 8.240 nan 0.000 0.444 169 E N 1.516 121.726 120.200 0.016 0.000 2.153 169 E HA -0.187 4.120 4.350 -0.070 0.000 0.194 169 E C 1.878 178.483 176.600 0.007 0.000 0.988 169 E CA 1.493 57.899 56.400 0.010 0.000 0.811 169 E CB -0.720 28.986 29.700 0.011 0.000 0.746 169 E HN 0.724 nan 8.360 nan 0.000 0.466 170 E N 0.010 120.217 120.200 0.012 0.000 2.112 170 E HA -0.037 4.271 4.350 -0.070 0.000 0.190 170 E C 2.350 178.952 176.600 0.003 0.000 0.979 170 E CA 1.042 57.449 56.400 0.010 0.000 0.814 170 E CB -0.007 29.704 29.700 0.019 0.000 0.762 170 E HN 0.647 nan 8.360 nan 0.000 0.460 171 Q N 0.163 119.966 119.800 0.005 0.000 2.050 171 Q HA -0.175 4.123 4.340 -0.070 0.000 0.202 171 Q C 2.226 178.211 176.000 -0.025 0.000 0.980 171 Q CA 1.336 57.135 55.803 -0.008 0.000 0.840 171 Q CB -0.113 28.625 28.738 0.000 0.000 0.898 171 Q HN -0.006 nan 8.270 nan 0.000 0.424 172 R N 0.452 120.942 120.500 -0.016 0.000 2.091 172 R HA -0.158 4.140 4.340 -0.070 0.000 0.238 172 R C 2.301 178.581 176.300 -0.032 0.000 1.136 172 R CA 1.632 57.718 56.100 -0.023 0.000 0.959 172 R CB -1.067 29.226 30.300 -0.011 0.000 0.856 172 R HN 0.392 nan 8.270 nan 0.000 0.437 173 c N -0.381 118.205 118.600 -0.024 0.000 2.429 173 c HA 0.009 4.537 4.570 -0.070 0.000 0.277 173 c C 2.470 176.532 174.090 -0.046 0.000 1.262 173 c CA 0.665 56.977 56.329 -0.028 0.000 1.733 173 c CB -1.034 41.468 42.510 -0.014 0.000 2.010 173 c HN 0.619 nan 8.230 nan 0.000 0.483 174 I N 0.485 121.026 120.570 -0.048 0.000 2.208 174 I HA -0.175 3.953 4.170 -0.070 0.000 0.245 174 I C 2.456 178.495 176.117 -0.130 0.000 1.097 174 I CA 1.569 62.824 61.300 -0.075 0.000 1.363 174 I CB -0.417 37.556 38.000 -0.046 0.000 1.051 174 I HN 0.197 nan 8.210 nan 0.000 0.413 175 V N 1.086 120.929 119.914 -0.117 0.000 2.358 175 V HA -0.248 3.830 4.120 -0.070 0.000 0.246 175 V C 2.064 178.083 176.094 -0.125 0.000 1.047 175 V CA 1.914 64.130 62.300 -0.141 0.000 1.035 175 V CB -0.797 30.959 31.823 -0.112 0.000 0.658 175 V HN 0.451 nan 8.190 nan 0.000 0.452 176 N N -0.101 118.546 118.700 -0.089 0.000 2.270 176 N HA -0.078 4.620 4.740 -0.070 0.000 0.181 176 N C 1.639 177.103 175.510 -0.077 0.000 1.016 176 N CA 0.988 53.996 53.050 -0.070 0.000 0.870 176 N CB -0.254 38.205 38.487 -0.047 0.000 0.979 176 N HN 0.350 nan 8.380 nan 0.000 0.431 177 V N 0.428 120.287 119.914 -0.092 0.000 2.446 177 V HA -0.044 4.034 4.120 -0.070 0.000 0.244 177 V C 0.707 176.714 176.094 -0.146 0.000 1.039 177 V CA 0.670 62.917 62.300 -0.088 0.000 1.045 177 V CB -0.063 31.720 31.823 -0.068 0.000 0.681 177 V HN 0.236 nan 8.190 nan 0.000 0.459 178 C N 2.311 121.439 119.300 -0.287 0.000 2.289 178 C HA 0.412 4.830 4.460 -0.070 0.000 0.340 178 C C 0.386 175.148 174.990 -0.381 0.000 1.152 178 C CA -0.712 57.941 59.018 -0.609 0.000 1.650 178 C CB -1.519 25.546 27.740 -1.126 0.000 2.203 178 C HN 0.515 nan 8.230 nan 0.000 0.511 179 Q N 3.644 123.367 119.800 -0.129 0.000 2.462 179 Q HA 0.181 4.478 4.340 -0.070 0.000 0.247 179 Q C -1.831 174.238 176.000 0.116 0.000 1.044 179 Q CA -1.500 54.293 55.803 -0.018 0.000 0.803 179 Q CB 1.585 30.320 28.738 -0.004 0.000 1.190 179 Q HN 0.447 nan 8.270 nan 0.000 0.507 180 P HA -0.213 nan 4.420 nan 0.000 0.216 180 P C 1.170 178.479 177.300 0.016 0.000 1.150 180 P CA 1.345 64.536 63.100 0.152 0.000 0.843 180 P CB 0.269 32.020 31.700 0.085 0.000 0.787 181 G N -1.314 107.496 108.800 0.018 0.000 2.598 181 G HA2 -0.112 3.806 3.960 -0.070 0.000 0.215 181 G HA3 -0.112 3.806 3.960 -0.070 0.000 0.215 181 G C 1.305 176.206 174.900 0.001 0.000 1.131 181 G CA 1.101 46.205 45.100 0.007 0.000 0.785 181 G HN 0.456 nan 8.290 nan 0.000 0.539 182 S N -0.164 115.540 115.700 0.006 0.000 2.918 182 S HA 0.004 4.431 4.470 -0.070 0.000 0.264 182 S C 1.174 175.779 174.600 0.009 0.000 1.078 182 S CA 0.451 58.655 58.200 0.008 0.000 0.918 182 S CB -0.107 63.102 63.200 0.015 0.000 0.882 182 S HN 0.316 nan 8.310 nan 0.000 0.466 183 N N 1.385 120.114 118.700 0.048 0.000 2.328 183 N HA 0.315 5.013 4.740 -0.070 0.000 0.247 183 N C -0.523 175.022 175.510 0.058 0.000 1.165 183 N CA -0.484 52.611 53.050 0.076 0.000 0.873 183 N CB 0.136 38.691 38.487 0.114 0.000 1.125 183 N HN 0.409 nan 8.380 nan 0.000 0.513 184 L N 0.982 122.118 121.223 -0.144 0.000 2.268 184 L HA 0.399 4.697 4.340 -0.070 0.000 0.289 184 L C 0.605 177.192 176.870 -0.471 0.000 1.064 184 L CA -0.212 54.311 54.840 -0.529 0.000 0.824 184 L CB 0.320 41.958 42.059 -0.702 0.000 1.202 184 L HN 0.173 nan 8.230 nan 0.000 0.433 185 L N 4.461 125.522 121.223 -0.269 0.000 2.127 185 L HA 0.373 4.671 4.340 -0.070 0.000 0.203 185 L C 0.903 177.786 176.870 0.022 0.000 1.080 185 L CA 0.721 55.517 54.840 -0.073 0.000 0.768 185 L CB -0.325 41.768 42.059 0.058 0.000 0.924 185 L HN 0.759 nan 8.230 nan 0.000 0.444 186 A N -0.758 122.063 122.820 0.002 0.000 2.556 186 A HA 0.868 5.146 4.320 -0.070 0.000 0.294 186 A C -1.363 176.291 177.584 0.117 0.000 1.091 186 A CA 0.007 52.152 52.037 0.180 0.000 0.704 186 A CB 1.690 20.798 19.000 0.180 0.000 1.300 186 A HN 0.078 nan 8.150 nan 0.000 0.406 187 A N -0.435 122.479 122.820 0.157 0.000 2.612 187 A HA 0.987 5.265 4.320 -0.070 0.000 0.293 187 A C -0.199 177.151 177.584 -0.391 0.000 1.075 187 A CA 0.052 52.023 52.037 -0.110 0.000 0.680 187 A CB 1.248 20.315 19.000 0.112 0.000 1.279 187 A HN 2.662 nan 8.150 nan 0.000 0.411 188 G N -0.990 107.226 108.800 -0.973 0.000 2.430 188 G HA2 0.726 4.644 3.960 -0.070 0.000 0.300 188 G HA3 0.726 4.644 3.960 -0.070 0.000 0.300 188 G C -1.456 172.887 174.900 -0.930 0.000 1.330 188 G CA 0.320 44.854 45.100 -0.943 0.000 0.813 188 G HN 2.206 nan 8.290 nan 0.000 0.487 189 Y N -2.954 116.990 120.300 -0.593 0.000 2.656 189 Y HA 0.745 5.254 4.550 -0.069 0.000 0.334 189 Y C -0.974 174.771 175.900 -0.258 0.000 1.179 189 Y CA -1.664 56.244 58.100 -0.320 0.000 1.050 189 Y CB 1.353 39.671 38.460 -0.236 0.000 1.308 189 Y HN 0.905 nan 8.280 nan 0.000 0.456 190 C N 4.741 124.085 119.300 0.073 0.000 2.344 190 C HA 0.657 5.074 4.460 -0.070 0.000 0.326 190 C C -0.434 174.351 174.990 -0.341 0.000 1.201 190 C CA -0.661 58.327 59.018 -0.050 0.000 1.410 190 C CB -0.032 27.799 27.740 0.152 0.000 2.070 190 C HN 0.969 nan 8.230 nan 0.000 0.445 191 M N 5.864 125.330 119.600 -0.224 0.000 2.233 191 M HA 0.472 4.909 4.480 -0.070 0.000 0.355 191 M C -1.620 174.448 176.300 -0.388 0.000 1.191 191 M CA -0.029 55.086 55.300 -0.308 0.000 1.101 191 M CB 0.720 33.222 32.600 -0.163 0.000 1.592 191 M HN 0.743 nan 8.290 nan 0.000 0.461 192 Y N 4.056 124.405 120.300 0.081 0.000 2.478 192 Y HA 0.460 4.967 4.550 -0.072 0.000 0.329 192 Y C 0.280 176.205 175.900 0.042 0.000 0.967 192 Y CA -0.506 57.639 58.100 0.075 0.000 1.255 192 Y CB 0.626 39.133 38.460 0.078 0.000 1.103 192 Y HN 0.781 nan 8.280 nan 0.000 0.497 193 S N -0.578 115.205 115.700 0.138 0.000 3.642 193 S HA 0.254 4.682 4.470 -0.070 0.000 0.312 193 S C 1.092 175.739 174.600 0.078 0.000 1.117 193 S CA -0.050 58.202 58.200 0.087 0.000 1.104 193 S CB 0.386 63.613 63.200 0.045 0.000 1.397 193 S HN 0.391 nan 8.310 nan 0.000 0.756 194 S N 0.123 115.857 115.700 0.058 0.000 2.500 194 S HA 0.171 4.598 4.470 -0.070 0.000 0.239 194 S C 0.664 175.296 174.600 0.054 0.000 0.989 194 S CA 0.850 59.080 58.200 0.050 0.000 0.951 194 S CB -0.539 62.687 63.200 0.042 0.000 0.759 194 S HN 0.805 nan 8.310 nan 0.000 0.523 195 S N -0.496 115.241 115.700 0.062 0.000 2.546 195 S HA 0.599 5.026 4.470 -0.070 0.000 0.274 195 S C -1.179 173.474 174.600 0.088 0.000 1.121 195 S CA -0.715 57.526 58.200 0.068 0.000 0.887 195 S CB 1.944 65.181 63.200 0.063 0.000 1.094 195 S HN 0.133 nan 8.310 nan 0.000 0.474 196 V N 5.526 125.516 119.914 0.125 0.000 2.318 196 V HA 0.477 4.555 4.120 -0.070 0.000 0.271 196 V C -0.643 175.599 176.094 0.247 0.000 1.030 196 V CA -0.534 61.885 62.300 0.198 0.000 0.844 196 V CB 0.755 32.733 31.823 0.259 0.000 1.015 196 V HN 0.649 nan 8.190 nan 0.000 0.460 197 I N 5.290 125.942 120.570 0.136 0.000 2.378 197 I HA 0.413 4.541 4.170 -0.070 0.000 0.291 197 I C -0.499 175.673 176.117 0.092 0.000 0.992 197 I CA -0.676 60.693 61.300 0.114 0.000 1.154 197 I CB 1.475 39.411 38.000 -0.107 0.000 1.315 197 I HN 0.481 nan 8.210 nan 0.000 0.448 198 F N 6.996 126.900 119.950 -0.077 0.000 2.361 198 F HA 0.525 5.012 4.527 -0.067 0.000 0.364 198 F C -0.453 175.225 175.800 -0.204 0.000 1.117 198 F CA -0.514 57.318 58.000 -0.280 0.000 1.071 198 F CB 1.160 39.689 39.000 -0.787 0.000 1.188 198 F HN 0.119 nan 8.300 nan 0.000 0.464 199 V N 7.529 127.010 119.914 -0.722 0.000 2.398 199 V HA 0.549 4.626 4.120 -0.070 0.000 0.286 199 V C -0.852 174.845 176.094 -0.661 0.000 1.026 199 V CA -0.693 61.211 62.300 -0.660 0.000 0.868 199 V CB 1.462 32.659 31.823 -1.043 0.000 0.982 199 V HN 0.661 nan 8.190 nan 0.000 0.443 200 L N 4.387 125.452 121.223 -0.264 0.000 2.434 200 L HA 0.874 5.172 4.340 -0.070 0.000 0.260 200 L C -0.581 176.333 176.870 0.073 0.000 0.983 200 L CA 0.172 54.947 54.840 -0.108 0.000 0.820 200 L CB 2.603 44.713 42.059 0.084 0.000 1.361 200 L HN 0.682 nan 8.230 nan 0.000 0.410 201 T N 4.712 119.314 114.554 0.081 0.000 2.991 201 T HA 0.514 4.822 4.350 -0.070 0.000 0.303 201 T C 0.144 174.973 174.700 0.214 0.000 1.015 201 T CA -0.390 61.790 62.100 0.133 0.000 1.007 201 T CB 0.591 69.403 68.868 -0.093 0.000 1.034 201 T HN 0.642 nan 8.240 nan 0.000 0.446 202 I N 2.141 122.871 120.570 0.267 0.000 3.816 202 I HA 0.637 4.765 4.170 -0.070 0.000 0.334 202 I C 1.223 177.482 176.117 0.238 0.000 1.551 202 I CA -0.291 61.158 61.300 0.248 0.000 1.153 202 I CB -0.054 38.069 38.000 0.205 0.000 1.197 202 I HN 0.855 nan 8.210 nan 0.000 0.439 203 G N 2.093 111.041 108.800 0.246 0.000 2.213 203 G HA2 -0.235 3.683 3.960 -0.070 0.000 0.226 203 G HA3 -0.235 3.683 3.960 -0.070 0.000 0.226 203 G C 0.297 175.284 174.900 0.146 0.000 0.992 203 G CA -0.207 45.036 45.100 0.238 0.000 0.632 203 G HN 0.470 nan 8.290 nan 0.000 0.511 204 K N 0.646 121.146 120.400 0.166 0.000 3.206 204 K HA 0.540 4.818 4.320 -0.070 0.000 0.180 204 K C 0.482 177.228 176.600 0.244 0.000 1.088 204 K CA 0.113 56.502 56.287 0.171 0.000 0.872 204 K CB 1.088 33.690 32.500 0.170 0.000 0.976 204 K HN 1.501 nan 8.250 nan 0.000 0.564 205 G N -0.025 108.851 108.800 0.127 0.000 2.570 205 G HA2 -0.162 3.756 3.960 -0.070 0.000 0.686 205 G HA3 -0.162 3.756 3.960 -0.070 0.000 0.686 205 G C -1.109 173.806 174.900 0.024 0.000 1.257 205 G CA -1.171 43.949 45.100 0.033 0.000 0.846 205 G HN 0.033 nan 8.290 nan 0.000 0.627 206 V N 0.752 120.526 119.914 -0.233 0.000 2.427 206 V HA 0.741 4.819 4.120 -0.070 0.000 0.286 206 V C -0.297 175.492 176.094 -0.508 0.000 1.034 206 V CA -0.373 61.796 62.300 -0.218 0.000 0.893 206 V CB 1.169 32.861 31.823 -0.219 0.000 0.982 206 V HN 0.610 nan 8.190 nan 0.000 0.452 207 F N 3.184 123.017 119.950 -0.196 0.000 2.507 207 F HA 0.640 5.124 4.527 -0.071 0.000 0.325 207 F C -0.030 175.521 175.800 -0.414 0.000 1.116 207 F CA -0.845 56.934 58.000 -0.369 0.000 0.930 207 F CB 2.063 40.745 39.000 -0.531 0.000 1.146 207 F HN 0.160 nan 8.300 nan 0.000 0.447 208 V N 4.138 123.807 119.914 -0.410 0.000 2.398 208 V HA 0.435 4.513 4.120 -0.070 0.000 0.286 208 V C -0.755 175.065 176.094 -0.458 0.000 1.026 208 V CA -0.867 61.254 62.300 -0.298 0.000 0.868 208 V CB 1.201 32.911 31.823 -0.188 0.000 0.982 208 V HN 0.486 nan 8.190 nan 0.000 0.443 209 F N 1.621 121.571 119.950 0.001 0.000 2.493 209 F HA 0.565 5.048 4.527 -0.075 0.000 0.329 209 F C 0.593 176.531 175.800 0.231 0.000 1.126 209 F CA -0.494 57.559 58.000 0.089 0.000 0.937 209 F CB 2.185 41.218 39.000 0.054 0.000 1.146 209 F HN 0.330 nan 8.300 nan 0.000 0.442 210 T N 4.490 119.271 114.554 0.377 0.000 2.795 210 T HA 0.388 4.696 4.350 -0.070 0.000 0.282 210 T C -0.667 174.222 174.700 0.315 0.000 0.980 210 T CA -0.485 61.805 62.100 0.317 0.000 1.012 210 T CB 1.255 70.219 68.868 0.160 0.000 0.936 210 T HN 0.368 nan 8.240 nan 0.000 0.457 211 L N 3.514 124.858 121.223 0.202 0.000 2.360 211 L HA 0.301 4.599 4.340 -0.070 0.000 0.276 211 L C 0.099 176.917 176.870 -0.087 0.000 1.121 211 L CA -0.016 54.709 54.840 -0.191 0.000 0.845 211 L CB 0.403 42.227 42.059 -0.392 0.000 1.143 211 L HN 0.493 nan 8.230 nan 0.000 0.452 212 D N 6.830 127.172 120.400 -0.097 0.000 2.380 212 D HA 0.242 4.840 4.640 -0.070 0.000 0.230 212 D C -1.851 174.373 176.300 -0.127 0.000 1.154 212 D CA -1.829 52.139 54.000 -0.054 0.000 0.859 212 D CB 1.866 42.695 40.800 0.048 0.000 1.045 212 D HN 0.396 nan 8.370 nan 0.000 0.495 213 P HA -0.100 nan 4.420 nan 0.000 0.219 213 P C 1.627 178.807 177.300 -0.200 0.000 1.146 213 P CA 0.791 63.808 63.100 -0.137 0.000 0.808 213 P CB 0.399 32.037 31.700 -0.102 0.000 0.779 214 L N -2.524 118.499 121.223 -0.333 0.000 2.005 214 L HA -0.138 4.160 4.340 -0.070 0.000 0.207 214 L C 1.883 178.391 176.870 -0.604 0.000 1.072 214 L CA 1.762 56.236 54.840 -0.610 0.000 0.744 214 L CB -0.953 40.441 42.059 -1.107 0.000 0.895 214 L HN 0.038 nan 8.230 nan 0.000 0.433 215 Y N -0.644 119.633 120.300 -0.039 0.000 2.467 215 Y HA 0.319 4.872 4.550 0.005 0.000 0.250 215 Y C 1.568 177.430 175.900 -0.062 0.000 1.155 215 Y CA 0.040 58.116 58.100 -0.040 0.000 1.249 215 Y CB 0.256 38.700 38.460 -0.026 0.000 1.146 215 Y HN 0.287 nan 8.280 nan 0.000 0.524 216 G N 1.264 110.052 108.800 -0.021 0.000 2.305 216 G HA2 -0.259 3.659 3.960 -0.070 0.000 0.287 216 G HA3 -0.259 3.659 3.960 -0.070 0.000 0.287 216 G C -0.296 174.534 174.900 -0.117 0.000 1.036 216 G CA 0.266 45.314 45.100 -0.087 0.000 0.887 216 G HN 0.404 nan 8.290 nan 0.000 0.505 217 E N -1.279 118.857 120.200 -0.107 0.000 2.293 217 E HA 0.499 4.807 4.350 -0.070 0.000 0.270 217 E C -0.675 175.848 176.600 -0.128 0.000 0.879 217 E CA -0.962 55.382 56.400 -0.094 0.000 0.756 217 E CB 1.295 31.013 29.700 0.029 0.000 1.208 217 E HN 0.046 nan 8.360 nan 0.000 0.428 218 F N 1.150 121.098 119.950 -0.003 0.000 2.456 218 F HA 0.158 4.644 4.527 -0.068 0.000 0.358 218 F C 0.408 176.295 175.800 0.145 0.000 1.095 218 F CA -0.256 57.769 58.000 0.040 0.000 1.216 218 F CB 0.797 39.734 39.000 -0.105 0.000 1.125 218 F HN 0.033 nan 8.300 nan 0.000 0.549 219 V N 5.466 125.612 119.914 0.388 0.000 2.448 219 V HA 0.236 4.314 4.120 -0.070 0.000 0.295 219 V C -0.397 175.869 176.094 0.288 0.000 1.025 219 V CA -1.078 61.404 62.300 0.304 0.000 0.859 219 V CB 1.711 33.643 31.823 0.181 0.000 0.988 219 V HN 0.496 nan 8.190 nan 0.000 0.431 220 L N 5.529 126.877 121.223 0.207 0.000 2.562 220 L HA 0.238 4.536 4.340 -0.070 0.000 0.271 220 L C 1.246 178.027 176.870 -0.148 0.000 1.167 220 L CA 1.376 56.074 54.840 -0.238 0.000 0.917 220 L CB 0.952 42.868 42.059 -0.239 0.000 1.187 220 L HN 0.923 nan 8.230 nan 0.000 0.482 221 T N 1.056 115.486 114.554 -0.207 0.000 3.003 221 T HA 0.244 4.552 4.350 -0.070 0.000 0.261 221 T C 0.437 175.049 174.700 -0.147 0.000 1.003 221 T CA -0.030 62.004 62.100 -0.110 0.000 0.917 221 T CB 0.021 68.865 68.868 -0.039 0.000 1.084 221 T HN 0.581 nan 8.240 nan 0.000 0.522 222 Q N 0.464 120.119 119.800 -0.241 0.000 2.313 222 Q HA 0.373 4.671 4.340 -0.070 0.000 0.260 222 Q C -2.017 173.787 176.000 -0.328 0.000 0.972 222 Q CA -0.393 55.266 55.803 -0.240 0.000 0.886 222 Q CB 1.910 30.514 28.738 -0.223 0.000 1.373 222 Q HN 0.401 nan 8.270 nan 0.000 0.416 223 E N 2.681 122.709 120.200 -0.286 0.000 2.202 223 E HA 0.350 4.658 4.350 -0.070 0.000 0.272 223 E C -0.632 175.623 176.600 -0.575 0.000 0.951 223 E CA -0.909 55.232 56.400 -0.432 0.000 0.813 223 E CB 1.019 30.689 29.700 -0.049 0.000 1.151 223 E HN 0.626 nan 8.360 nan 0.000 0.398 224 N N 1.870 119.956 118.700 -1.023 0.000 2.686 224 N HA -0.223 4.475 4.740 -0.070 0.000 0.261 224 N C -0.637 174.633 175.510 -0.400 0.000 1.001 224 N CA 0.505 53.185 53.050 -0.617 0.000 0.764 224 N CB -0.807 37.495 38.487 -0.308 0.000 0.898 224 N HN 0.531 nan 8.380 nan 0.000 0.544 225 L N 0.786 121.754 121.223 -0.425 0.000 2.490 225 L HA -0.030 4.268 4.340 -0.070 0.000 0.274 225 L C 0.333 177.060 176.870 -0.239 0.000 1.201 225 L CA 0.459 55.117 54.840 -0.305 0.000 0.869 225 L CB 0.442 42.317 42.059 -0.307 0.000 1.123 225 L HN 0.117 nan 8.230 nan 0.000 0.484 226 Q N 6.268 125.949 119.800 -0.199 0.000 2.327 226 Q HA 0.338 4.635 4.340 -0.070 0.000 0.270 226 Q C -0.546 175.362 176.000 -0.153 0.000 1.022 226 Q CA -0.493 55.217 55.803 -0.155 0.000 0.773 226 Q CB 2.461 31.127 28.738 -0.121 0.000 1.251 226 Q HN 0.698 nan 8.270 nan 0.000 0.457 227 I N 4.083 124.567 120.570 -0.142 0.000 2.496 227 I HA 0.176 4.303 4.170 -0.070 0.000 0.285 227 I C -2.058 174.006 176.117 -0.089 0.000 1.080 227 I CA -1.632 59.585 61.300 -0.138 0.000 1.404 227 I CB 1.100 39.022 38.000 -0.131 0.000 1.403 227 I HN 0.276 nan 8.210 nan 0.000 0.539 228 P HA -0.008 nan 4.420 nan 0.000 0.266 228 P C -0.103 177.186 177.300 -0.020 0.000 1.193 228 P CA -0.104 62.969 63.100 -0.045 0.000 0.770 228 P CB 0.416 32.096 31.700 -0.033 0.000 0.836 229 K N 0.417 120.811 120.400 -0.009 0.000 2.283 229 K HA 0.008 4.286 4.320 -0.070 0.000 0.202 229 K C 0.868 177.485 176.600 0.028 0.000 1.048 229 K CA 1.088 57.380 56.287 0.008 0.000 0.948 229 K CB -0.282 32.222 32.500 0.006 0.000 0.742 229 K HN 0.671 nan 8.250 nan 0.000 0.458 230 S N -1.659 114.056 115.700 0.025 0.000 2.579 230 S HA 0.735 5.162 4.470 -0.070 0.000 0.272 230 S C -0.513 174.101 174.600 0.023 0.000 1.141 230 S CA -0.483 57.742 58.200 0.041 0.000 0.843 230 S CB 2.606 65.828 63.200 0.037 0.000 1.122 230 S HN 0.130 nan 8.310 nan 0.000 0.468 231 G N 0.850 109.665 108.800 0.025 0.000 2.596 231 G HA2 0.424 4.341 3.960 -0.070 0.000 0.300 231 G HA3 0.424 4.341 3.960 -0.070 0.000 0.300 231 G C -1.265 173.584 174.900 -0.086 0.000 1.370 231 G CA -0.937 44.155 45.100 -0.013 0.000 1.170 231 G HN 0.651 nan 8.290 nan 0.000 0.594 232 K N 1.965 122.194 120.400 -0.284 0.000 3.000 232 K HA 0.322 4.600 4.320 -0.070 0.000 0.265 232 K C -0.169 176.243 176.600 -0.315 0.000 1.260 232 K CA 0.319 56.147 56.287 -0.766 0.000 1.209 232 K CB -0.204 31.817 32.500 -0.799 0.000 1.484 232 K HN 0.421 nan 8.250 nan 0.000 0.283 233 I N 1.195 121.810 120.570 0.075 0.000 2.571 233 I HA 0.252 4.379 4.170 -0.070 0.000 0.289 233 I C -0.822 175.574 176.117 0.465 0.000 1.115 233 I CA -1.430 60.016 61.300 0.243 0.000 1.045 233 I CB 1.422 39.493 38.000 0.119 0.000 1.238 233 I HN 0.171 nan 8.210 nan 0.000 0.424 234 Y N 2.948 123.465 120.300 0.363 0.000 2.446 234 Y HA 0.765 5.273 4.550 -0.070 0.000 0.345 234 Y C -0.550 175.591 175.900 0.401 0.000 0.984 234 Y CA -1.028 57.317 58.100 0.408 0.000 1.058 234 Y CB 1.924 40.598 38.460 0.357 0.000 1.220 234 Y HN 0.404 nan 8.280 nan 0.000 0.455 235 S N 4.873 120.843 115.700 0.451 0.000 2.622 235 S HA 0.689 5.117 4.470 -0.070 0.000 0.283 235 S C -1.712 173.004 174.600 0.193 0.000 1.197 235 S CA -0.424 57.998 58.200 0.370 0.000 1.146 235 S CB -0.565 62.916 63.200 0.469 0.000 1.007 235 S HN 0.562 nan 8.310 nan 0.000 0.478 236 F N 2.372 122.314 119.950 -0.013 0.000 2.613 236 F HA 0.444 4.929 4.527 -0.070 0.000 0.310 236 F C 0.087 175.454 175.800 -0.721 0.000 1.085 236 F CA -1.153 56.674 58.000 -0.287 0.000 0.945 236 F CB 1.378 40.422 39.000 0.074 0.000 1.298 236 F HN 0.379 nan 8.300 nan 0.000 0.455 237 N N 1.725 120.042 118.700 -0.639 0.000 2.555 237 N HA 0.079 4.777 4.740 -0.070 0.000 0.244 237 N C 0.426 175.877 175.510 -0.100 0.000 1.114 237 N CA 0.279 52.974 53.050 -0.591 0.000 0.963 237 N CB 0.209 38.409 38.487 -0.480 0.000 1.276 237 N HN 0.657 nan 8.380 nan 0.000 0.510 238 E N 1.400 121.577 120.200 -0.038 0.000 2.515 238 E HA -0.067 4.241 4.350 -0.070 0.000 0.201 238 E C 1.341 177.805 176.600 -0.226 0.000 1.071 238 E CA 0.312 56.669 56.400 -0.071 0.000 0.880 238 E CB 0.137 29.853 29.700 0.027 0.000 0.828 238 E HN 0.742 nan 8.360 nan 0.000 0.540 239 G N 1.236 109.920 108.800 -0.193 0.000 2.443 239 G HA2 -0.233 3.685 3.960 -0.070 0.000 0.219 239 G HA3 -0.233 3.685 3.960 -0.070 0.000 0.219 239 G C 1.155 175.901 174.900 -0.258 0.000 1.131 239 G CA 0.328 45.327 45.100 -0.169 0.000 0.775 239 G HN 0.248 nan 8.290 nan 0.000 0.547 240 N N -0.798 117.640 118.700 -0.437 0.000 2.314 240 N HA 0.100 4.798 4.740 -0.070 0.000 0.200 240 N C 1.210 176.042 175.510 -1.130 0.000 1.135 240 N CA -0.442 52.243 53.050 -0.608 0.000 0.835 240 N CB -0.012 38.179 38.487 -0.493 0.000 0.989 240 N HN 0.369 nan 8.380 nan 0.000 0.478 241 Y N 1.999 121.617 120.300 -1.137 0.000 2.102 241 Y HA -0.265 4.242 4.550 -0.070 0.000 0.280 241 Y C 1.583 177.190 175.900 -0.488 0.000 1.178 241 Y CA 1.717 59.236 58.100 -0.969 0.000 1.146 241 Y CB 0.126 38.312 38.460 -0.456 0.000 0.968 241 Y HN -0.080 nan 8.280 nan 0.000 0.504 242 K N -0.080 120.140 120.400 -0.300 0.000 2.525 242 K HA 0.045 4.323 4.320 -0.070 0.000 0.192 242 K C 1.267 177.747 176.600 -0.201 0.000 1.029 242 K CA 0.511 56.661 56.287 -0.227 0.000 1.029 242 K CB -0.011 32.446 32.500 -0.072 0.000 0.814 242 K HN 0.411 nan 8.250 nan 0.000 0.503 243 L N -0.473 120.590 121.223 -0.267 0.000 2.616 243 L HA 0.143 4.441 4.340 -0.070 0.000 0.229 243 L C 0.340 177.233 176.870 0.039 0.000 1.110 243 L CA -0.381 54.387 54.840 -0.120 0.000 0.884 243 L CB 0.044 42.031 42.059 -0.120 0.000 1.115 243 L HN 0.118 nan 8.230 nan 0.000 0.481 244 W N 1.037 122.277 121.300 -0.100 0.000 2.253 244 W HA 0.230 4.848 4.660 -0.071 0.000 0.348 244 W C 0.381 176.838 176.519 -0.105 0.000 1.229 244 W CA -1.268 56.023 57.345 -0.089 0.000 1.335 244 W CB 0.213 29.601 29.460 -0.120 0.000 1.165 244 W HN -0.136 nan 8.180 nan 0.000 0.631 245 D N 0.804 121.314 120.400 0.183 0.000 2.357 245 D HA -0.021 4.577 4.640 -0.070 0.000 0.242 245 D C 1.335 177.659 176.300 0.040 0.000 1.153 245 D CA 0.005 54.053 54.000 0.079 0.000 0.918 245 D CB 0.735 41.575 40.800 0.067 0.000 1.181 245 D HN 0.245 nan 8.370 nan 0.000 0.435 246 E N 0.724 120.935 120.200 0.017 0.000 2.265 246 E HA -0.146 4.161 4.350 -0.070 0.000 0.196 246 E C 1.221 177.838 176.600 0.029 0.000 0.996 246 E CA 0.649 57.053 56.400 0.006 0.000 0.832 246 E CB -0.117 29.589 29.700 0.009 0.000 0.756 246 E HN 0.448 nan 8.360 nan 0.000 0.491 247 N N 0.461 119.182 118.700 0.035 0.000 2.028 247 N HA -0.171 4.527 4.740 -0.070 0.000 0.194 247 N C 1.815 177.352 175.510 0.045 0.000 1.050 247 N CA 0.863 53.941 53.050 0.048 0.000 0.848 247 N CB -0.158 38.343 38.487 0.024 0.000 1.038 247 N HN 0.003 nan 8.380 nan 0.000 0.423 248 L N 1.858 123.072 121.223 -0.015 0.000 2.083 248 L HA -0.093 4.205 4.340 -0.070 0.000 0.209 248 L C 1.713 178.580 176.870 -0.006 0.000 1.083 248 L CA 1.666 56.458 54.840 -0.080 0.000 0.752 248 L CB -0.337 41.604 42.059 -0.198 0.000 0.899 248 L HN 0.064 nan 8.230 nan 0.000 0.433 249 K N -0.833 119.587 120.400 0.033 0.000 2.103 249 K HA -0.198 4.079 4.320 -0.070 0.000 0.207 249 K C 2.165 178.825 176.600 0.099 0.000 1.048 249 K CA 1.053 57.367 56.287 0.045 0.000 0.930 249 K CB -0.177 32.224 32.500 -0.166 0.000 0.716 249 K HN 0.109 nan 8.250 nan 0.000 0.444 250 K N 0.726 121.172 120.400 0.076 0.000 2.057 250 K HA -0.171 4.107 4.320 -0.070 0.000 0.207 250 K C 2.048 178.654 176.600 0.010 0.000 1.049 250 K CA 1.404 57.755 56.287 0.107 0.000 0.931 250 K CB -0.427 32.192 32.500 0.199 0.000 0.714 250 K HN 0.255 nan 8.250 nan 0.000 0.440 251 Y N 0.893 121.011 120.300 -0.304 0.000 2.145 251 Y HA -0.190 4.317 4.550 -0.071 0.000 0.286 251 Y C 1.955 177.479 175.900 -0.626 0.000 1.145 251 Y CA 1.380 58.966 58.100 -0.857 0.000 1.148 251 Y CB -0.123 37.783 38.460 -0.924 0.000 0.981 251 Y HN -0.091 nan 8.280 nan 0.000 0.507 252 I N 0.891 121.133 120.570 -0.548 0.000 2.286 252 I HA -0.280 3.848 4.170 -0.070 0.000 0.248 252 I C 1.747 177.573 176.117 -0.484 0.000 1.115 252 I CA 1.578 62.509 61.300 -0.614 0.000 1.392 252 I CB -1.247 36.661 38.000 -0.154 0.000 1.065 252 I HN 0.352 nan 8.210 nan 0.000 0.418 253 D N 0.878 121.136 120.400 -0.237 0.000 2.117 253 D HA -0.163 4.435 4.640 -0.070 0.000 0.198 253 D C 1.669 177.830 176.300 -0.232 0.000 0.982 253 D CA 1.132 55.031 54.000 -0.168 0.000 0.828 253 D CB -0.240 40.542 40.800 -0.030 0.000 0.967 253 D HN 0.282 nan 8.370 nan 0.000 0.464 254 D N -0.006 120.224 120.400 -0.284 0.000 2.269 254 D HA -0.029 4.569 4.640 -0.070 0.000 0.208 254 D C 2.117 178.190 176.300 -0.378 0.000 0.963 254 D CA 0.150 54.001 54.000 -0.249 0.000 0.864 254 D CB -0.079 40.634 40.800 -0.145 0.000 0.936 254 D HN 0.252 nan 8.370 nan 0.000 0.505 255 L N 0.105 120.936 121.223 -0.653 0.000 2.291 255 L HA -0.044 4.253 4.340 -0.070 0.000 0.214 255 L C 1.871 178.519 176.870 -0.370 0.000 1.120 255 L CA 0.845 55.195 54.840 -0.817 0.000 0.799 255 L CB -0.115 41.120 42.059 -1.373 0.000 0.925 255 L HN -0.068 nan 8.230 nan 0.000 0.446 256 K N -0.436 119.802 120.400 -0.270 0.000 2.459 256 K HA 0.022 4.300 4.320 -0.070 0.000 0.193 256 K C 0.246 176.816 176.600 -0.050 0.000 1.030 256 K CA 0.067 56.292 56.287 -0.104 0.000 1.026 256 K CB 0.226 32.660 32.500 -0.109 0.000 0.809 256 K HN 0.114 nan 8.250 nan 0.000 0.504 257 E N 2.871 123.033 120.200 -0.064 0.000 2.265 257 E HA 0.047 4.355 4.350 -0.070 0.000 0.272 257 E C -2.324 174.285 176.600 0.015 0.000 1.067 257 E CA -1.928 54.457 56.400 -0.024 0.000 0.900 257 E CB 0.638 30.320 29.700 -0.029 0.000 1.017 257 E HN 0.109 nan 8.360 nan 0.000 0.431 258 P HA 0.016 nan 4.420 nan 0.000 0.269 258 P C 0.640 177.958 177.300 0.030 0.000 1.252 258 P CA 0.012 63.131 63.100 0.031 0.000 0.780 258 P CB 0.622 32.334 31.700 0.019 0.000 0.829 259 G N 4.319 113.146 108.800 0.044 0.000 2.065 259 G HA2 -0.005 3.913 3.960 -0.070 0.000 0.396 259 G HA3 -0.005 3.913 3.960 -0.070 0.000 0.396 259 G C -0.512 174.402 174.900 0.024 0.000 1.446 259 G CA 0.614 45.738 45.100 0.039 0.000 1.047 259 G HN 0.426 nan 8.290 nan 0.000 0.473 260 P HA 0.535 nan 4.420 nan 0.000 0.255 260 P C 1.353 178.659 177.300 0.009 0.000 1.248 260 P CA 2.040 65.148 63.100 0.014 0.000 0.807 260 P CB -0.176 31.532 31.700 0.013 0.000 1.150 261 S N -1.698 114.008 115.700 0.010 0.000 2.539 261 S HA 0.460 4.888 4.470 -0.070 0.000 0.221 261 S C 1.525 176.128 174.600 0.005 0.000 0.987 261 S CA 0.999 59.202 58.200 0.005 0.000 0.929 261 S CB -0.305 62.895 63.200 0.000 0.000 0.832 261 S HN 0.769 nan 8.310 nan 0.000 0.492 262 G N 0.952 109.758 108.800 0.009 0.000 2.221 262 G HA2 -0.230 3.687 3.960 -0.070 0.000 0.265 262 G HA3 -0.230 3.687 3.960 -0.070 0.000 0.265 262 G C -0.079 174.828 174.900 0.011 0.000 1.041 262 G CA 0.590 45.696 45.100 0.009 0.000 0.807 262 G HN 0.723 nan 8.290 nan 0.000 0.502 263 K N 0.353 120.762 120.400 0.015 0.000 2.613 263 K HA 0.660 4.938 4.320 -0.070 0.000 0.248 263 K C -1.792 174.830 176.600 0.038 0.000 0.959 263 K CA -0.641 55.656 56.287 0.017 0.000 0.855 263 K CB 2.325 34.826 32.500 0.001 0.000 1.143 263 K HN 0.257 nan 8.250 nan 0.000 0.437 264 P HA 0.185 nan 4.420 nan 0.000 0.289 264 P C -1.101 176.305 177.300 0.175 0.000 1.299 264 P CA -0.068 63.103 63.100 0.119 0.000 0.766 264 P CB 0.234 31.994 31.700 0.100 0.000 1.226 265 Y N -0.418 119.914 120.300 0.054 0.000 2.379 265 Y HA 0.335 4.843 4.550 -0.070 0.000 0.337 265 Y C 1.366 177.363 175.900 0.163 0.000 1.238 265 Y CA 0.718 58.895 58.100 0.127 0.000 1.405 265 Y CB 0.681 39.256 38.460 0.191 0.000 1.310 265 Y HN 0.249 nan 8.280 nan 0.000 0.569 266 S N 1.414 117.251 115.700 0.228 0.000 2.554 266 S HA 0.728 5.156 4.470 -0.070 0.000 0.278 266 S C -0.536 174.071 174.600 0.012 0.000 1.242 266 S CA -0.763 57.497 58.200 0.100 0.000 1.051 266 S CB 0.895 64.106 63.200 0.019 0.000 0.986 266 S HN 0.704 nan 8.310 nan 0.000 0.502 267 A N 3.576 126.313 122.820 -0.139 0.000 2.303 267 A HA 0.801 5.079 4.320 -0.070 0.000 0.320 267 A C -0.429 177.050 177.584 -0.175 0.000 1.192 267 A CA -0.806 50.969 52.037 -0.436 0.000 0.821 267 A CB 0.608 19.318 19.000 -0.483 0.000 1.188 267 A HN 0.621 nan 8.150 nan 0.000 0.492 268 R N 1.243 121.675 120.500 -0.113 0.000 2.533 268 R HA 0.403 4.701 4.340 -0.070 0.000 0.288 268 R C -2.281 174.108 176.300 0.148 0.000 1.039 268 R CA -0.427 55.683 56.100 0.016 0.000 0.909 268 R CB 1.502 31.811 30.300 0.014 0.000 1.195 268 R HN 0.767 nan 8.270 nan 0.000 0.438 269 Y N 3.241 123.546 120.300 0.007 0.000 2.287 269 Y HA 0.312 4.820 4.550 -0.070 0.000 0.325 269 Y C 0.418 176.350 175.900 0.054 0.000 1.139 269 Y CA -0.444 57.690 58.100 0.056 0.000 1.167 269 Y CB 0.873 39.367 38.460 0.057 0.000 1.158 269 Y HN 0.623 nan 8.280 nan 0.000 0.434 270 I N 3.069 123.482 120.570 -0.262 0.000 2.333 270 I HA 0.060 4.188 4.170 -0.070 0.000 0.246 270 I C 1.818 177.772 176.117 -0.272 0.000 1.106 270 I CA 1.552 62.738 61.300 -0.189 0.000 1.411 270 I CB -0.085 37.835 38.000 -0.133 0.000 1.082 270 I HN 0.956 nan 8.210 nan 0.000 0.420 271 G N 0.388 108.838 108.800 -0.584 0.000 2.201 271 G HA2 -0.238 3.680 3.960 -0.070 0.000 0.212 271 G HA3 -0.238 3.680 3.960 -0.070 0.000 0.212 271 G C 0.535 175.329 174.900 -0.176 0.000 0.994 271 G CA 0.152 45.022 45.100 -0.383 0.000 0.644 271 G HN 0.359 nan 8.290 nan 0.000 0.508 272 S N 0.434 116.024 115.700 -0.184 0.000 2.422 272 S HA 0.566 4.994 4.470 -0.070 0.000 0.308 272 S C 1.435 175.942 174.600 -0.156 0.000 1.097 272 S CA 0.056 58.189 58.200 -0.111 0.000 1.099 272 S CB 1.201 64.351 63.200 -0.083 0.000 0.976 272 S HN 1.038 nan 8.310 nan 0.000 0.471 273 L N 7.070 128.217 121.223 -0.127 0.000 2.012 273 L HA -0.017 4.280 4.340 -0.070 0.000 0.210 273 L C 2.060 178.754 176.870 -0.293 0.000 1.073 273 L CA 2.068 56.779 54.840 -0.214 0.000 0.748 273 L CB -0.797 41.177 42.059 -0.142 0.000 0.891 273 L HN 0.631 nan 8.230 nan 0.000 0.431 274 V N 0.082 119.846 119.914 -0.250 0.000 2.358 274 V HA -0.173 3.905 4.120 -0.070 0.000 0.246 274 V C 2.602 178.562 176.094 -0.224 0.000 1.047 274 V CA 1.686 63.791 62.300 -0.325 0.000 1.035 274 V CB -1.552 30.092 31.823 -0.299 0.000 0.658 274 V HN 0.642 nan 8.190 nan 0.000 0.452 275 G N -0.390 108.322 108.800 -0.147 0.000 2.433 275 G HA2 -0.239 3.679 3.960 -0.070 0.000 0.216 275 G HA3 -0.239 3.679 3.960 -0.070 0.000 0.216 275 G C 1.295 176.150 174.900 -0.075 0.000 1.186 275 G CA 0.982 46.036 45.100 -0.077 0.000 0.779 275 G HN 0.484 nan 8.290 nan 0.000 0.543 276 D N -0.192 120.113 120.400 -0.158 0.000 2.178 276 D HA -0.081 4.517 4.640 -0.070 0.000 0.202 276 D C 1.996 178.178 176.300 -0.196 0.000 0.974 276 D CA 0.534 54.435 54.000 -0.165 0.000 0.841 276 D CB -0.170 40.496 40.800 -0.223 0.000 0.953 276 D HN 0.288 nan 8.370 nan 0.000 0.478 277 F N 1.153 120.837 119.950 -0.443 0.000 2.113 277 F HA -0.149 4.336 4.527 -0.071 0.000 0.297 277 F C 2.416 178.095 175.800 -0.202 0.000 1.103 277 F CA 1.431 59.195 58.000 -0.393 0.000 1.248 277 F CB -0.572 38.129 39.000 -0.497 0.000 0.999 277 F HN -0.035 nan 8.300 nan 0.000 0.475 278 H N 0.227 119.092 119.070 -0.343 0.000 2.352 278 H HA -0.160 4.354 4.556 -0.071 0.000 0.299 278 H C 2.580 177.785 175.328 -0.204 0.000 1.097 278 H CA 2.366 58.267 56.048 -0.247 0.000 1.311 278 H CB -0.286 29.449 29.762 -0.046 0.000 1.377 278 H HN 0.214 nan 8.280 nan 0.000 0.504 279 R N -0.595 119.846 120.500 -0.098 0.000 2.096 279 R HA -0.106 4.192 4.340 -0.070 0.000 0.235 279 R C 1.734 178.001 176.300 -0.054 0.000 1.127 279 R CA 1.776 57.879 56.100 0.004 0.000 0.968 279 R CB -0.181 30.176 30.300 0.096 0.000 0.861 279 R HN 0.381 nan 8.270 nan 0.000 0.440 280 T N 1.485 115.947 114.554 -0.154 0.000 2.821 280 T HA -0.118 4.190 4.350 -0.070 0.000 0.267 280 T C 1.630 176.163 174.700 -0.277 0.000 1.046 280 T CA 0.878 62.896 62.100 -0.137 0.000 1.139 280 T CB -0.126 68.685 68.868 -0.095 0.000 0.871 280 T HN 0.115 nan 8.240 nan 0.000 0.454 281 L N 0.753 121.668 121.223 -0.513 0.000 2.056 281 L HA 0.097 4.395 4.340 -0.070 0.000 0.207 281 L C 2.061 178.655 176.870 -0.459 0.000 1.078 281 L CA 1.560 56.080 54.840 -0.534 0.000 0.749 281 L CB -0.476 41.178 42.059 -0.675 0.000 0.901 281 L HN 0.252 nan 8.230 nan 0.000 0.433 282 L N -2.440 118.436 121.223 -0.579 0.000 2.162 282 L HA -0.121 4.177 4.340 -0.070 0.000 0.205 282 L C 1.609 178.027 176.870 -0.752 0.000 1.086 282 L CA 0.988 55.380 54.840 -0.746 0.000 0.778 282 L CB -0.385 41.023 42.059 -1.085 0.000 0.928 282 L HN 0.252 nan 8.230 nan 0.000 0.446 283 Y N -0.338 119.865 120.300 -0.162 0.000 2.467 283 Y HA 0.429 4.937 4.550 -0.071 0.000 0.250 283 Y C 1.336 177.188 175.900 -0.079 0.000 1.155 283 Y CA 0.090 58.127 58.100 -0.104 0.000 1.249 283 Y CB 0.472 38.883 38.460 -0.082 0.000 1.146 283 Y HN 0.185 nan 8.280 nan 0.000 0.524 284 G N 0.083 108.884 108.800 0.002 0.000 2.795 284 G HA2 0.294 4.212 3.960 -0.070 0.000 0.664 284 G HA3 0.294 4.212 3.960 -0.070 0.000 0.664 284 G C 0.037 174.980 174.900 0.071 0.000 1.381 284 G CA -0.433 44.676 45.100 0.016 0.000 0.853 284 G HN 1.126 nan 8.290 nan 0.000 0.545 285 G N -1.282 107.579 108.800 0.101 0.000 2.352 285 G HA2 0.455 4.373 3.960 -0.070 0.000 0.324 285 G HA3 0.455 4.373 3.960 -0.070 0.000 0.324 285 G C -0.635 174.404 174.900 0.231 0.000 1.249 285 G CA 0.092 45.302 45.100 0.183 0.000 1.053 285 G HN 2.249 nan 8.290 nan 0.000 0.492 286 I N -0.340 120.426 120.570 0.326 0.000 2.619 286 I HA 0.738 4.865 4.170 -0.070 0.000 0.292 286 I C -1.402 174.922 176.117 0.345 0.000 1.100 286 I CA -1.281 60.225 61.300 0.343 0.000 1.043 286 I CB 2.015 40.268 38.000 0.421 0.000 1.239 286 I HN 0.904 nan 8.210 nan 0.000 0.420 287 Y N 6.204 126.561 120.300 0.095 0.000 2.393 287 Y HA 0.821 5.329 4.550 -0.069 0.000 0.341 287 Y C -0.469 175.217 175.900 -0.357 0.000 0.988 287 Y CA -0.595 57.466 58.100 -0.066 0.000 1.078 287 Y CB 2.045 40.527 38.460 0.036 0.000 1.203 287 Y HN 0.560 nan 8.280 nan 0.000 0.453 288 G N 3.873 111.671 108.800 -1.671 0.000 2.731 288 G HA2 0.400 4.317 3.960 -0.070 0.000 0.298 288 G HA3 0.400 4.317 3.960 -0.070 0.000 0.298 288 G C -2.655 171.365 174.900 -1.466 0.000 1.424 288 G CA -0.569 43.487 45.100 -1.739 0.000 1.029 288 G HN 0.515 nan 8.290 nan 0.000 0.518 289 Y N 3.906 123.609 120.300 -0.995 0.000 2.662 289 Y HA 0.417 4.925 4.550 -0.071 0.000 0.358 289 Y C -2.238 173.397 175.900 -0.443 0.000 1.041 289 Y CA -2.652 55.136 58.100 -0.519 0.000 1.184 289 Y CB 1.685 39.983 38.460 -0.269 0.000 1.114 289 Y HN 0.433 nan 8.280 nan 0.000 0.650 290 P HA 0.186 nan 4.420 nan 0.000 0.275 290 P C -0.507 176.848 177.300 0.093 0.000 1.266 290 P CA -0.369 62.640 63.100 -0.151 0.000 0.793 290 P CB 1.405 32.936 31.700 -0.282 0.000 1.074 291 R N 0.404 120.964 120.500 0.101 0.000 2.543 291 R HA 0.538 4.836 4.340 -0.070 0.000 0.268 291 R C -0.451 175.982 176.300 0.222 0.000 1.067 291 R CA -0.543 55.651 56.100 0.156 0.000 1.142 291 R CB 0.259 30.633 30.300 0.124 0.000 1.110 291 R HN 0.470 nan 8.270 nan 0.000 0.549 292 D N -0.874 119.663 120.400 0.228 0.000 2.652 292 D HA 0.234 4.832 4.640 -0.070 0.000 0.285 292 D C 0.139 176.527 176.300 0.146 0.000 1.173 292 D CA -1.006 53.143 54.000 0.248 0.000 0.981 292 D CB 0.809 41.784 40.800 0.291 0.000 1.440 292 D HN 0.215 nan 8.370 nan 0.000 0.485 293 K N -0.139 120.329 120.400 0.112 0.000 2.034 293 K HA -0.127 4.151 4.320 -0.070 0.000 0.214 293 K C 1.453 178.091 176.600 0.062 0.000 1.051 293 K CA 1.432 57.762 56.287 0.071 0.000 0.931 293 K CB -0.291 32.236 32.500 0.045 0.000 0.715 293 K HN 0.437 nan 8.250 nan 0.000 0.446 294 K N 0.178 120.616 120.400 0.064 0.000 2.459 294 K HA 0.061 4.338 4.320 -0.070 0.000 0.193 294 K C 0.379 177.016 176.600 0.062 0.000 1.030 294 K CA 0.248 56.568 56.287 0.054 0.000 1.026 294 K CB 0.478 33.007 32.500 0.048 0.000 0.809 294 K HN -0.103 nan 8.250 nan 0.000 0.504 295 S N 1.320 117.070 115.700 0.082 0.000 2.204 295 S HA 0.174 4.601 4.470 -0.070 0.000 0.147 295 S C 0.619 175.269 174.600 0.084 0.000 1.711 295 S CA -0.537 57.711 58.200 0.080 0.000 1.274 295 S CB 1.325 64.585 63.200 0.100 0.000 1.257 295 S HN 0.168 nan 8.310 nan 0.000 0.404 296 K N 1.898 122.338 120.400 0.066 0.000 2.366 296 K HA -0.069 4.209 4.320 -0.070 0.000 0.202 296 K C 0.467 177.106 176.600 0.064 0.000 1.045 296 K CA 1.171 57.496 56.287 0.064 0.000 0.934 296 K CB 0.049 32.576 32.500 0.047 0.000 0.746 296 K HN 0.318 nan 8.250 nan 0.000 0.470 297 N N -0.273 118.459 118.700 0.055 0.000 2.241 297 N HA 0.098 4.796 4.740 -0.070 0.000 0.238 297 N C -0.037 175.491 175.510 0.029 0.000 1.244 297 N CA 0.688 53.764 53.050 0.043 0.000 0.880 297 N CB 1.469 39.972 38.487 0.026 0.000 1.179 297 N HN 0.342 nan 8.380 nan 0.000 0.513 298 G N 1.762 110.592 108.800 0.051 0.000 2.681 298 G HA2 -0.279 3.639 3.960 -0.070 0.000 0.220 298 G HA3 -0.279 3.639 3.960 -0.070 0.000 0.220 298 G C 0.179 175.039 174.900 -0.066 0.000 1.353 298 G CA 0.168 45.285 45.100 0.027 0.000 0.872 298 G HN 0.249 nan 8.290 nan 0.000 0.557 299 K N -1.122 119.102 120.400 -0.293 0.000 2.424 299 K HA 0.296 4.574 4.320 -0.070 0.000 0.198 299 K C 1.117 177.511 176.600 -0.342 0.000 1.190 299 K CA -0.180 55.895 56.287 -0.353 0.000 0.935 299 K CB 0.085 32.278 32.500 -0.511 0.000 1.087 299 K HN 0.493 nan 8.250 nan 0.000 0.524 300 L N 3.540 124.502 121.223 -0.435 0.000 2.453 300 L HA 0.184 4.482 4.340 -0.070 0.000 0.272 300 L C 0.168 176.969 176.870 -0.116 0.000 1.182 300 L CA -0.212 54.484 54.840 -0.240 0.000 0.858 300 L CB 0.542 42.480 42.059 -0.202 0.000 1.120 300 L HN 0.094 nan 8.230 nan 0.000 0.474 301 R N 1.937 122.411 120.500 -0.043 0.000 2.340 301 R HA 0.079 4.377 4.340 -0.070 0.000 0.300 301 R C 0.856 177.113 176.300 -0.071 0.000 1.069 301 R CA -0.655 55.440 56.100 -0.008 0.000 0.984 301 R CB 0.949 31.341 30.300 0.154 0.000 1.003 301 R HN 0.485 nan 8.270 nan 0.000 0.459 302 L N 4.058 125.213 121.223 -0.112 0.000 1.976 302 L HA -0.183 4.115 4.340 -0.070 0.000 0.209 302 L C 1.739 178.509 176.870 -0.165 0.000 1.071 302 L CA 1.817 56.584 54.840 -0.122 0.000 0.746 302 L CB -0.550 41.444 42.059 -0.109 0.000 0.890 302 L HN 0.672 nan 8.230 nan 0.000 0.432 303 L N -1.629 119.402 121.223 -0.321 0.000 2.072 303 L HA -0.169 4.129 4.340 -0.070 0.000 0.205 303 L C 2.219 178.941 176.870 -0.247 0.000 1.079 303 L CA 1.722 56.341 54.840 -0.369 0.000 0.752 303 L CB -0.724 40.950 42.059 -0.643 0.000 0.906 303 L HN 0.352 nan 8.230 nan 0.000 0.436 304 Y N -0.693 119.587 120.300 -0.033 0.000 2.337 304 Y HA 0.026 4.534 4.550 -0.071 0.000 0.293 304 Y C 2.323 178.178 175.900 -0.075 0.000 1.123 304 Y CA 1.052 59.127 58.100 -0.042 0.000 1.201 304 Y CB -0.322 38.107 38.460 -0.053 0.000 1.011 304 Y HN 0.284 nan 8.280 nan 0.000 0.545 305 E N -1.860 118.367 120.200 0.044 0.000 2.419 305 E HA 0.032 4.340 4.350 -0.070 0.000 0.197 305 E C 2.033 178.559 176.600 -0.124 0.000 0.920 305 E CA 0.705 57.070 56.400 -0.059 0.000 1.085 305 E CB -0.372 29.291 29.700 -0.062 0.000 1.084 305 E HN 0.185 nan 8.360 nan 0.000 0.490 306 C N 1.499 120.737 119.300 -0.102 0.000 2.425 306 C HA -0.011 4.407 4.460 -0.070 0.000 0.277 306 C C 2.776 177.714 174.990 -0.087 0.000 1.280 306 C CA 0.954 59.907 59.018 -0.108 0.000 1.744 306 C CB -0.930 26.765 27.740 -0.075 0.000 1.989 306 C HN 0.517 nan 8.230 nan 0.000 0.491 307 A N 1.794 124.581 122.820 -0.055 0.000 1.858 307 A HA -0.084 4.194 4.320 -0.070 0.000 0.216 307 A C 0.255 177.838 177.584 -0.002 0.000 1.190 307 A CA 1.810 53.839 52.037 -0.012 0.000 0.617 307 A CB -1.855 17.155 19.000 0.017 0.000 0.827 307 A HN 0.424 nan 8.150 nan 0.000 0.443 308 P HA -0.147 nan 4.420 nan 0.000 0.216 308 P C 1.687 178.945 177.300 -0.071 0.000 1.153 308 P CA 1.206 64.282 63.100 -0.040 0.000 0.848 308 P CB -0.130 31.507 31.700 -0.106 0.000 0.787 309 M N -1.062 118.402 119.600 -0.226 0.000 2.117 309 M HA -0.085 4.353 4.480 -0.070 0.000 0.262 309 M C 2.030 178.196 176.300 -0.224 0.000 1.065 309 M CA 1.782 56.789 55.300 -0.488 0.000 1.114 309 M CB -1.793 30.289 32.600 -0.863 0.000 1.361 309 M HN -0.093 nan 8.290 nan 0.000 0.408 310 S N 0.475 116.125 115.700 -0.083 0.000 2.383 310 S HA -0.093 4.335 4.470 -0.070 0.000 0.227 310 S C 1.672 176.345 174.600 0.122 0.000 1.026 310 S CA 0.800 59.021 58.200 0.036 0.000 0.981 310 S CB -0.445 62.781 63.200 0.044 0.000 0.818 310 S HN 0.374 nan 8.310 nan 0.000 0.472 311 F N 2.468 122.400 119.950 -0.030 0.000 2.134 311 F HA -0.019 4.466 4.527 -0.070 0.000 0.299 311 F C 1.787 177.596 175.800 0.015 0.000 1.097 311 F CA 0.817 58.809 58.000 -0.014 0.000 1.264 311 F CB -0.556 38.416 39.000 -0.046 0.000 1.001 311 F HN 0.115 nan 8.300 nan 0.000 0.479 312 I N -1.012 119.523 120.570 -0.059 0.000 2.179 312 I HA -0.266 3.862 4.170 -0.070 0.000 0.242 312 I C 2.536 178.653 176.117 0.000 0.000 1.088 312 I CA 1.247 62.499 61.300 -0.081 0.000 1.357 312 I CB -0.760 37.319 38.000 0.131 0.000 1.051 312 I HN 0.030 nan 8.210 nan 0.000 0.409 313 V N 0.906 120.912 119.914 0.152 0.000 2.407 313 V HA -0.283 3.794 4.120 -0.070 0.000 0.248 313 V C 2.327 178.435 176.094 0.023 0.000 1.055 313 V CA 2.089 64.476 62.300 0.145 0.000 1.049 313 V CB -0.345 31.633 31.823 0.258 0.000 0.662 313 V HN 0.428 nan 8.190 nan 0.000 0.455 314 E N -1.074 119.126 120.200 0.000 0.000 2.150 314 E HA -0.215 4.092 4.350 -0.070 0.000 0.193 314 E C 2.255 178.805 176.600 -0.083 0.000 0.985 314 E CA 1.030 57.420 56.400 -0.018 0.000 0.814 314 E CB -0.077 29.639 29.700 0.027 0.000 0.752 314 E HN 0.576 nan 8.360 nan 0.000 0.466 315 Q N -0.407 119.282 119.800 -0.186 0.000 2.297 315 Q HA -0.025 4.273 4.340 -0.070 0.000 0.204 315 Q C 1.727 177.642 176.000 -0.141 0.000 0.962 315 Q CA 0.938 56.616 55.803 -0.208 0.000 0.879 315 Q CB 0.170 28.697 28.738 -0.352 0.000 0.947 315 Q HN 0.191 nan 8.270 nan 0.000 0.462 316 A N -0.525 122.221 122.820 -0.122 0.000 2.275 316 A HA 0.381 4.658 4.320 -0.070 0.000 0.212 316 A C 1.277 178.806 177.584 -0.090 0.000 1.201 316 A CA 0.809 52.773 52.037 -0.122 0.000 0.843 316 A CB 0.064 18.984 19.000 -0.132 0.000 0.873 316 A HN 0.359 nan 8.150 nan 0.000 0.492 317 G N -2.057 106.706 108.800 -0.062 0.000 2.130 317 G HA2 0.073 3.991 3.960 -0.070 0.000 0.216 317 G HA3 0.073 3.991 3.960 -0.070 0.000 0.216 317 G C 0.560 175.449 174.900 -0.018 0.000 0.999 317 G CA 0.227 45.304 45.100 -0.038 0.000 0.686 317 G HN 1.320 nan 8.290 nan 0.000 0.515 318 G N -0.957 107.840 108.800 -0.006 0.000 3.107 318 G HA2 0.748 4.666 3.960 -0.070 0.000 0.232 318 G HA3 0.748 4.666 3.960 -0.070 0.000 0.232 318 G C -0.580 174.347 174.900 0.045 0.000 1.339 318 G CA -0.227 44.886 45.100 0.022 0.000 1.033 318 G HN 0.488 nan 8.290 nan 0.000 0.567 319 K N -1.169 119.273 120.400 0.070 0.000 2.422 319 K HA 0.594 4.872 4.320 -0.070 0.000 0.251 319 K C -0.917 175.745 176.600 0.103 0.000 0.933 319 K CA -0.754 55.579 56.287 0.077 0.000 0.798 319 K CB 2.049 34.588 32.500 0.065 0.000 1.238 319 K HN 0.698 nan 8.250 nan 0.000 0.428 320 G N 1.260 110.116 108.800 0.094 0.000 2.675 320 G HA2 0.414 4.331 3.960 -0.070 0.000 0.297 320 G HA3 0.414 4.331 3.960 -0.070 0.000 0.297 320 G C -1.300 173.652 174.900 0.086 0.000 1.399 320 G CA -0.351 44.808 45.100 0.098 0.000 0.981 320 G HN 0.426 nan 8.290 nan 0.000 0.519 321 S N 0.811 116.575 115.700 0.107 0.000 2.634 321 S HA 0.529 4.957 4.470 -0.070 0.000 0.296 321 S C 0.268 174.959 174.600 0.153 0.000 1.104 321 S CA -0.454 57.807 58.200 0.102 0.000 0.920 321 S CB 2.001 65.243 63.200 0.069 0.000 1.111 321 S HN 0.595 nan 8.310 nan 0.000 0.493 322 D N 0.503 120.981 120.400 0.130 0.000 2.363 322 D HA 0.272 4.869 4.640 -0.070 0.000 0.214 322 D C 1.194 177.616 176.300 0.203 0.000 1.093 322 D CA 0.766 54.864 54.000 0.165 0.000 0.837 322 D CB 0.029 40.896 40.800 0.111 0.000 0.948 322 D HN 1.035 nan 8.370 nan 0.000 0.507 323 G N 0.225 109.044 108.800 0.032 0.000 2.307 323 G HA2 -0.251 3.666 3.960 -0.070 0.000 0.210 323 G HA3 -0.251 3.666 3.960 -0.070 0.000 0.210 323 G C 0.887 175.379 174.900 -0.681 0.000 1.005 323 G CA 0.171 44.993 45.100 -0.464 0.000 0.634 323 G HN 0.500 nan 8.290 nan 0.000 0.496 324 H N 0.077 119.134 119.070 -0.021 0.000 3.067 324 H HA 0.402 4.916 4.556 -0.070 0.000 0.241 324 H C 1.081 176.406 175.328 -0.005 0.000 0.961 324 H CA 0.682 56.716 56.048 -0.023 0.000 1.123 324 H CB 0.645 30.399 29.762 -0.014 0.000 1.448 324 H HN 0.676 nan 8.280 nan 0.000 0.457 325 Q N 0.277 120.142 119.800 0.109 0.000 2.544 325 Q HA 0.367 4.665 4.340 -0.070 0.000 0.291 325 Q C -0.802 175.234 176.000 0.059 0.000 1.068 325 Q CA -1.261 54.587 55.803 0.074 0.000 0.785 325 Q CB 2.232 31.014 28.738 0.074 0.000 1.481 325 Q HN 0.051 nan 8.270 nan 0.000 0.430 326 R N 0.852 121.383 120.500 0.051 0.000 2.449 326 R HA 0.098 4.396 4.340 -0.070 0.000 0.296 326 R C 0.481 176.810 176.300 0.050 0.000 1.047 326 R CA 0.096 56.227 56.100 0.051 0.000 1.018 326 R CB 0.661 30.991 30.300 0.049 0.000 0.962 326 R HN 0.677 nan 8.270 nan 0.000 0.428 327 V N 5.896 125.840 119.914 0.051 0.000 2.392 327 V HA -0.272 3.806 4.120 -0.070 0.000 0.249 327 V C 2.053 178.166 176.094 0.031 0.000 1.059 327 V CA 1.653 63.976 62.300 0.038 0.000 1.051 327 V CB -0.390 31.451 31.823 0.030 0.000 0.658 327 V HN 0.775 nan 8.190 nan 0.000 0.455 328 L N -0.207 121.042 121.223 0.043 0.000 2.549 328 L HA -0.079 4.219 4.340 -0.070 0.000 0.229 328 L C 1.517 178.406 176.870 0.031 0.000 1.158 328 L CA 0.745 55.610 54.840 0.041 0.000 0.842 328 L CB -0.436 41.664 42.059 0.067 0.000 0.952 328 L HN 0.348 nan 8.230 nan 0.000 0.452 329 D N -0.134 120.284 120.400 0.031 0.000 2.339 329 D HA 0.214 4.811 4.640 -0.070 0.000 0.217 329 D C 0.632 176.942 176.300 0.016 0.000 1.050 329 D CA 0.381 54.396 54.000 0.025 0.000 0.856 329 D CB 0.447 41.264 40.800 0.029 0.000 0.922 329 D HN 0.228 nan 8.370 nan 0.000 0.518 330 I N 1.173 121.750 120.570 0.012 0.000 2.353 330 I HA 0.174 4.302 4.170 -0.070 0.000 0.293 330 I C 0.155 176.264 176.117 -0.012 0.000 0.992 330 I CA -0.760 60.541 61.300 0.002 0.000 1.268 330 I CB 1.333 39.334 38.000 0.003 0.000 1.387 330 I HN -0.328 nan 8.210 nan 0.000 0.478 331 Q N 8.731 128.520 119.800 -0.019 0.000 2.325 331 Q HA 0.475 4.772 4.340 -0.070 0.000 0.262 331 Q C -2.567 173.406 176.000 -0.045 0.000 0.968 331 Q CA -1.892 53.891 55.803 -0.033 0.000 0.877 331 Q CB 1.476 30.197 28.738 -0.028 0.000 1.253 331 Q HN 0.264 nan 8.270 nan 0.000 0.448 332 P HA 0.082 nan 4.420 nan 0.000 0.269 332 P C -0.097 177.163 177.300 -0.066 0.000 1.209 332 P CA 0.036 63.088 63.100 -0.080 0.000 0.776 332 P CB 0.932 32.553 31.700 -0.131 0.000 0.876 333 T N -2.707 111.816 114.554 -0.051 0.000 2.969 333 T HA 0.161 4.469 4.350 -0.070 0.000 0.250 333 T C 0.359 175.037 174.700 -0.037 0.000 1.021 333 T CA 0.106 62.184 62.100 -0.038 0.000 1.003 333 T CB 0.307 69.161 68.868 -0.023 0.000 1.040 333 T HN 0.350 nan 8.240 nan 0.000 0.492 334 E N 0.594 120.768 120.200 -0.042 0.000 2.293 334 E HA 0.402 4.710 4.350 -0.070 0.000 0.270 334 E C 0.645 177.201 176.600 -0.073 0.000 0.879 334 E CA -0.546 55.836 56.400 -0.030 0.000 0.756 334 E CB 2.144 31.850 29.700 0.009 0.000 1.208 334 E HN 0.143 nan 8.360 nan 0.000 0.428 335 I N 2.160 122.670 120.570 -0.100 0.000 2.208 335 I HA -0.274 3.853 4.170 -0.070 0.000 0.245 335 I C 1.223 177.184 176.117 -0.259 0.000 1.097 335 I CA 1.298 62.468 61.300 -0.217 0.000 1.363 335 I CB -0.437 37.424 38.000 -0.232 0.000 1.051 335 I HN 0.535 nan 8.210 nan 0.000 0.413 336 H N 0.402 119.480 119.070 0.013 0.000 2.556 336 H HA 0.068 4.581 4.556 -0.070 0.000 0.273 336 H C 0.888 176.209 175.328 -0.012 0.000 1.030 336 H CA -0.267 55.813 56.048 0.053 0.000 1.156 336 H CB -0.234 29.575 29.762 0.077 0.000 1.326 336 H HN 0.363 nan 8.280 nan 0.000 0.609 337 Q N 1.756 121.565 119.800 0.014 0.000 2.304 337 Q HA 0.009 4.306 4.340 -0.070 0.000 0.301 337 Q C -0.232 175.754 176.000 -0.023 0.000 1.063 337 Q CA 0.271 56.068 55.803 -0.010 0.000 0.947 337 Q CB 0.604 29.312 28.738 -0.049 0.000 1.201 337 Q HN 0.453 nan 8.270 nan 0.000 0.389 338 R N 1.692 122.185 120.500 -0.011 0.000 2.856 338 R HA 0.805 5.103 4.340 -0.070 0.000 0.258 338 R C -1.344 174.939 176.300 -0.029 0.000 1.066 338 R CA -0.974 55.110 56.100 -0.028 0.000 1.045 338 R CB 2.105 32.389 30.300 -0.025 0.000 1.178 338 R HN 0.467 nan 8.270 nan 0.000 0.499 339 V N 1.377 121.265 119.914 -0.043 0.000 3.098 339 V HA 0.314 4.392 4.120 -0.070 0.000 0.294 339 V C -2.646 173.424 176.094 -0.039 0.000 1.351 339 V CA -2.036 60.250 62.300 -0.023 0.000 0.999 339 V CB 2.802 34.615 31.823 -0.017 0.000 1.104 339 V HN 0.553 nan 8.190 nan 0.000 0.438 340 P HA 0.452 nan 4.420 nan 0.000 0.272 340 P C -1.579 175.650 177.300 -0.118 0.000 1.230 340 P CA -0.181 62.887 63.100 -0.054 0.000 0.788 340 P CB 0.659 32.382 31.700 0.039 0.000 0.949 341 L N 3.047 124.083 121.223 -0.310 0.000 2.436 341 L HA 0.506 4.804 4.340 -0.070 0.000 0.268 341 L C -1.875 174.628 176.870 -0.611 0.000 0.974 341 L CA -0.505 54.173 54.840 -0.270 0.000 0.826 341 L CB 1.217 43.224 42.059 -0.087 0.000 1.291 341 L HN 0.270 nan 8.230 nan 0.000 0.406 342 Y N 6.039 126.316 120.300 -0.039 0.000 2.327 342 Y HA 0.679 5.187 4.550 -0.070 0.000 0.325 342 Y C -0.429 175.494 175.900 0.038 0.000 0.999 342 Y CA -0.451 57.617 58.100 -0.053 0.000 1.195 342 Y CB 1.805 40.214 38.460 -0.085 0.000 1.132 342 Y HN 0.532 nan 8.280 nan 0.000 0.455 343 I N 2.123 122.816 120.570 0.206 0.000 2.769 343 I HA 0.913 5.041 4.170 -0.070 0.000 0.298 343 I C 0.028 176.299 176.117 0.257 0.000 1.128 343 I CA -0.131 61.313 61.300 0.239 0.000 1.031 343 I CB 2.126 40.284 38.000 0.264 0.000 1.235 343 I HN 0.722 nan 8.210 nan 0.000 0.423 344 G N 3.214 112.137 108.800 0.205 0.000 2.292 344 G HA2 -0.027 3.891 3.960 -0.070 0.000 0.194 344 G HA3 -0.027 3.891 3.960 -0.070 0.000 0.194 344 G C -1.116 173.842 174.900 0.097 0.000 1.329 344 G CA -0.396 44.789 45.100 0.142 0.000 1.100 344 G HN 0.636 nan 8.290 nan 0.000 0.470 345 S N 0.727 116.480 115.700 0.089 0.000 2.552 345 S HA 0.358 4.786 4.470 -0.070 0.000 0.289 345 S C 1.707 176.355 174.600 0.079 0.000 1.304 345 S CA 0.669 58.910 58.200 0.068 0.000 1.063 345 S CB 1.273 64.518 63.200 0.076 0.000 0.848 345 S HN 0.749 nan 8.310 nan 0.000 0.499 346 T N 3.316 117.903 114.554 0.056 0.000 2.665 346 T HA -0.177 4.131 4.350 -0.070 0.000 0.268 346 T C 1.625 176.361 174.700 0.061 0.000 1.035 346 T CA 1.554 63.685 62.100 0.053 0.000 1.151 346 T CB -0.281 68.609 68.868 0.036 0.000 0.862 346 T HN 0.671 nan 8.240 nan 0.000 0.438 347 E N 0.336 120.576 120.200 0.066 0.000 2.150 347 E HA -0.122 4.186 4.350 -0.070 0.000 0.193 347 E C 2.448 179.115 176.600 0.111 0.000 0.985 347 E CA 0.714 57.161 56.400 0.078 0.000 0.814 347 E CB 0.012 29.757 29.700 0.075 0.000 0.752 347 E HN 0.439 nan 8.360 nan 0.000 0.466 348 E N 0.312 120.595 120.200 0.138 0.000 2.072 348 E HA -0.100 4.208 4.350 -0.070 0.000 0.190 348 E C 2.322 179.008 176.600 0.143 0.000 0.982 348 E CA 0.643 57.161 56.400 0.196 0.000 0.803 348 E CB -0.204 29.646 29.700 0.250 0.000 0.755 348 E HN 0.126 nan 8.360 nan 0.000 0.453 349 V N 1.707 121.686 119.914 0.107 0.000 2.515 349 V HA -0.192 3.886 4.120 -0.070 0.000 0.250 349 V C 2.094 178.181 176.094 -0.012 0.000 1.058 349 V CA 1.565 63.898 62.300 0.055 0.000 1.064 349 V CB -0.460 31.413 31.823 0.082 0.000 0.675 349 V HN 0.228 nan 8.190 nan 0.000 0.461 350 E N -0.015 120.197 120.200 0.021 0.000 2.204 350 E HA -0.229 4.078 4.350 -0.070 0.000 0.194 350 E C 2.227 178.833 176.600 0.010 0.000 0.989 350 E CA 0.969 57.374 56.400 0.007 0.000 0.824 350 E CB -0.067 29.650 29.700 0.029 0.000 0.756 350 E HN 0.533 nan 8.360 nan 0.000 0.477 351 K N 0.848 121.277 120.400 0.049 0.000 2.057 351 K HA -0.096 4.182 4.320 -0.070 0.000 0.206 351 K C 2.127 178.750 176.600 0.038 0.000 1.050 351 K CA 0.773 57.132 56.287 0.120 0.000 0.935 351 K CB -0.004 32.619 32.500 0.204 0.000 0.715 351 K HN 0.000 nan 8.250 nan 0.000 0.439 352 V N 1.556 121.311 119.914 -0.265 0.000 2.548 352 V HA -0.173 3.904 4.120 -0.070 0.000 0.249 352 V C 1.530 177.346 176.094 -0.463 0.000 1.055 352 V CA 1.755 63.621 62.300 -0.723 0.000 1.065 352 V CB -0.203 30.970 31.823 -1.083 0.000 0.681 352 V HN 0.368 nan 8.190 nan 0.000 0.462 353 E N -0.231 119.781 120.200 -0.313 0.000 2.110 353 E HA -0.274 4.034 4.350 -0.070 0.000 0.193 353 E C 2.182 178.704 176.600 -0.130 0.000 0.988 353 E CA 1.379 57.625 56.400 -0.257 0.000 0.804 353 E CB -0.136 29.466 29.700 -0.163 0.000 0.745 353 E HN 0.567 nan 8.360 nan 0.000 0.458 354 K N 0.128 120.500 120.400 -0.046 0.000 2.148 354 K HA -0.149 4.129 4.320 -0.070 0.000 0.204 354 K C 1.547 178.132 176.600 -0.025 0.000 1.050 354 K CA 1.062 57.338 56.287 -0.018 0.000 0.942 354 K CB 0.018 32.522 32.500 0.007 0.000 0.724 354 K HN 0.100 nan 8.250 nan 0.000 0.446 355 Y N 0.287 120.506 120.300 -0.134 0.000 2.475 355 Y HA 0.030 4.538 4.550 -0.070 0.000 0.289 355 Y C 1.471 177.297 175.900 -0.125 0.000 1.121 355 Y CA 0.651 58.688 58.100 -0.105 0.000 1.257 355 Y CB 0.332 38.737 38.460 -0.091 0.000 1.026 355 Y HN -0.013 nan 8.280 nan 0.000 0.555 356 L N -0.982 120.218 121.223 -0.039 0.000 2.592 356 L HA 0.262 4.560 4.340 -0.070 0.000 0.227 356 L C 1.320 178.217 176.870 0.046 0.000 1.127 356 L CA -0.267 54.528 54.840 -0.074 0.000 0.884 356 L CB -0.511 41.357 42.059 -0.318 0.000 1.065 356 L HN 0.048 nan 8.230 nan 0.000 0.457 357 A N 0.000 122.835 122.820 0.025 0.000 2.254 357 A HA 0.000 4.278 4.320 -0.070 0.000 0.244 357 A CA 0.000 52.071 52.037 0.057 0.000 0.836 357 A CB 0.000 19.008 19.000 0.013 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486